2024
September
Dr. Sarupria recently presented our work LEAPP: Learning pathways to polymorphs through machine learning analysis of atomic trajectories" at the "A Time Warp in Digital Chemical Discoveries" workshop. This workshop focuses on expanding expertise in path sampling and machine learning to improve the understanding and control of chemical reactions.
August
Dr. Sarupria recently delivered a talk titled "Learning Pathways to Polymorphs" (LeaPP) at the ACS conference in Colorado, where she highlighted the synergistic integration of molecular dynamics simulations with physics-informed machine learning. Her presentation focused on how this combined approach enhances our understanding of nucleation pathways.
We're thrilled to share that Anika has successfully wrapped up her summer undergraduate research with our group! She did a fantastic job presenting at the Center for Sustainable Polymers, where she showcased her work on "Molecular Dynamics Simulations and Network Analysis Towards Evolution of de novo Enzymes." We're so proud of her accomplishments and the passion she brought to this project!
July
The 8th i-CoMSE workshop, hosted by the SAMPEL group at UMN,
featured a mix of lectures and hands-on exercises running ML algorithms with molecular simulations on national
supercomputing resources.
The workshop could not have come to fruition without the lectures and exercises provided by the instructors (Dr. Yamil Colon, Dr. Michael Shirts, Dr. Shuwen Yue, Dr. Amit Gupta, Dr. Ilia Nikiforov)
and assistance provided by our TAs (Naomi Trampe, Praveen Muralikrishnan, Anika Friedman). Furthermore the workshop also included a session on diversity, equity,
and inclusion aspects of computational sciences that was run by Dr. Sarupria, Dr. Colon and Dr. Shirts.
We are proud to share SAMPEL group's new milestone! Dr. Sarupria has recently been awarded the Computational Molecular Science and Engineering Forum (CoMSEF) Impact Award,
which recognizes outstanding research in computational molecular science and engineering, encompassing both methods and applications.
More information about the award can be found here. Additionally, Dr. Sarupria will be giving a plenary talk at the AIChE in Fall.
June
We are excited to welcome several new visiting researchers to the lab this summer: (pictured left to right, top to bottom) Jack Hoppe (University of Minnesota), Jonathan Zajac (University of Minnesota),
Milan Darji (Minnetonka High School), Pranika Kumar (Edina High School), Adeline Lovaas (Edina High School), Akash Dip Paik (Indian Association for the Cultivation of Science) and Anika Nagpal (Bowdoin College).
Together, everyone is working collaboratively with Jonathan on developing a novel computational framework for evolving efficient enzymes by integrating generative diffusion
models, network theory, molecular simulations, and a central genetic algorithm. This approach efficiently explores the vast enzyme design space by balancing exploration and exploitation,
allowing rapid design of novel proteins.
Congrats to Naomi for being selected as the travel award recipient for the upcoming MDAnalysis/MolSSI workshop in Tempe, Arizona at Arizona State University!
May
Congrats to Milan Darji on completing a mentorship with the SAMPEL group during his sophomore year at Minnetonka High School! Milan has worked on the design of protein scaffolds using probabilistic diffusion models, and has presented his work at the Minnesota State Science Fair.
April
Salman and Varun presented their recent findings on the polyamide fouling mechanism. They got useful feedback from the industry attendees for the possible follow-up studies.
The SAMPEL group presented their respective work at the MSI Research Exhibition.
Jonathan presented his work on Trp-Cage, PH and Steven presented their work on machine learning in nucleation,
Salman presented his work on fouling in the polyadmide membrane, and Naomi presented her work on high-throughput
simulations of ions selectivity in zeolites.
Jonathan's poster won the grand prize in the life science category of the exhibition.
PH and Steven's poster were runner-ups in the physical science category and received the finalist travel award.
PH and Steven presented their work on machine learning in nucleation at the 2024 Peter O. Stahl Advanced Design Forum, hosted by the Department of Chemical Engineering and Materials Science at Medtronics. Their poster won the first place in the poster competition.
Salman got a supplementary travel award from the College of Engineering, Computing, and Applied Sciences (CECAS) Graduate Student Advisory Board (GSAB) at Clemson University. This award is given to one grad student in each department of the CECAS.
Congratulations to Dr. Salman Bin Kashif for his successful thesis defense!
Salman has been a great mentor and a great friend to all of us in the group.
We will miss you and we can't wait to see what you do next!
March
The SAMPEL group presented at the 2024 APS March Meeting. Together, we spanned a wide range of talks from ions transport in zeolites to stabilization of biological molecules to machine learning in rare event sampling and investigating nucleation.
February
Dr. Sarupria presented our work on machine learning in nucleation at the first ViRAPID workshop, in Vienna, Austria. This event aims at uniting experts active and interested in the fields of rare event sampling, machine learning, and excited states. It constitutes a unique opportunity to communicate the current limitations in each of the fields and to initiate a dialog that allows to advance and develop new ideas bridging the fields.
We are back for the second virtual i-CoMSE, where we discussed and demonstrated toy models for different enhanced sampling methods.
As a part of the virtual school, the SAMPEL Group led two sessions on path sampling techniques such as transition path sampling (TPS),
transition interface sampling (TIS), forward flux sampling (FFS),
and contour forward flux sampling (cFFS).
All workshop resources will be available on the i-CoMSE website, and coding details for this workshop are already available on
the i-CoMSE GitHub repo.
Dr. Sarupria was invited as part of a special seminar series at Harvard University. There, she gave a pedagogical introduction to the path sampling techniques and discussed the challenges in applying these methods to systems with complex energy landscapes like gas hydrates and Lennard Jones nucleation. She also highlighted our work on heterogeneous ice nucleation and methods developed to enable high-throughput studies of heterogeneous nucleation in simulations.
2023
December
We are pleased to host Aashish Aggarwal, a visiting graduate student from IIT Delhi, this winter. He will be collaborating with our nucleation team, Steven and PH, to apply graph neural networks (GNNs) in elucidating nucleation mechanisms.
Dr. Sarupria gave a talk titled "Symphony of interactions: Interfacial water, ions, and phase transitions" at a graduate seminar series at Wayne State University. In her talk, she highlighted our work in using advanced sampling methods to investigate ice nucleation on mineral surfaces and soft polymeric surfaces.
November
Recently, our group published a paper titled "Exploitation of active site flexibility-low temperature activity relation for engineering broad range temperature active enzymes" by Siva Dasetty, Jonathan Zajac, and Dr. Sarupria. Along with this work, we also have a cover art that was designed by Jonathan Zajac as well!
October
Dr. Sarupria gave a talk titled "Molecular Design of Materials: From Clouds to Brain Tumors" at a graduate seminar series at the University of Washington. In her talk, she highlighted the synergistic combination of experiments and simulations in understanding materials relevant to precipitation in clouds and materials used to treat brain tumors.
Dr. Sarupria gave a talk titled "Mica, Water, Ice: It's complicated." at the Virtual INP Colloquium. This virtual Ice Nucleation colloquium is an international platform to share and discuss current research around ice nucleation processes in the atmosphere. For more information regarding future talks, please visit: https://iac.ethz.ch/news-and-events/colloquium.html
August
Dr. Sarupria gave a talk titled "A Symphony of Interactions: Interfacial Water, Ions, and Phase Transitions" at the Gordon Conference on the Chemistry and Physics of Liquids. There, she also led the GRC Liquids Power Hour, which addressed diversity and inclusion in the scientific workplace, with Dr. Zahra Fakhraai.
July
The 5th i-CoMSE workshop, hosted by the SAMPEL group at UMN, featured a mix of lectures and hands-on exercises running ML algorithms with molecular simulations on national supercomputing resources. The workshop also included a session on diversity, equity, and inclusion aspects of computational sciences that was run by Dr. Sarupria and Dr. Jankowski. This marked the largest i-CoMSE workshop thus far and we could not be more proud to pull it off as a team.
June
Varun and Salman were one of 40 groups selected by 3M to present their research to at a poster session. They presented on the groups efforts to apply machine learning to accelerate sampling in MD simulations. Session attendees included industry-minded executives, scientists, and engineers from 3M.
To celebrate Dr. Pablo Debenedetti’s 70th birthday and his contributions to thermodynamics, statistical mechanics, and molecular simulation, Princeton University hosted an international scientific symposium. There, Dr. Sarupria presented a talk titled "A Symphony of Interactions: Interfacial Water, Ions, and Phase Transitions".
May
Dr. Sarupria was invited to speak at a machine learning workshop titled "Machine Learning and Chemistry: Are We There Yet?" at the University of Maryland. In her talk, she presented on our group's work in finding the hidden dimensions in structural transitions.
Congratulations to Naomi for passing her OPE! With Naomi joining the PhD Candidate tally - all of the 2nd years are now finished with their preliminary exams! Exciting research work ahead for us all!
Congratulations to Dr. Chiniforoush for successfully defending their thesis titled "Combined Application of Density Functional Theory and Molecular Mechanics Sampling Techniques on Chemical Systems, from Intramolecular Rearrangements to Polymerization Reactions"! We are proud of your achievements and wish you all the best in your future career!
And another PhD Candidate is added to the tally! Congratulations, Praveen!
April
Youchi made a leap and is now a graduate from our group with a Master's of Science! Congratulations, Youchi!
Out of 50 submitted posters, Salman & Varun and Jonathan & Praveen were two of the six finalists. Both groups received a $1,000 travel award.
Varun presented a poster at titled “Overcoming near-sightedness in protein-surface molecular simulations with machine learning lenses.
Dr. Sarupria presented on "In Silico Engineering of Enzymes and Peptides" at U of Central Arkansas, where she highlighted (i) insights gained through molecular dynamics simulations combined with network analysis on lipases, and (ii)our recent work on engineering self-assembling peptides for drug delivery applications.
March
i-CoMSE conducted the 'Enhanced Sampling Virtual School' with over 50 attendees! As a part of the virtual school, the SAMPEL Group led two sessions
on path sampling techniques such as transition path sampling (TPS), transition interface sampling (TIS), forward flux sampling (FFS),
and contour forward flux sampling (cFFS), which aim at elucidating the rate and mechnanisms of the reaction of interest.
All workshop resources will be available on the i-CoMSE website, but some coding details are already available on
the i-CoMSE GitHub repo.
Dr. Sarupria gave a talk on the applications of path sampling on nucleation work at the Brin Mathematics Research Center of the University of Maryland (UMD). Her talk focused on quantifying the quality of sampling from forward flux sampling and transition interface sampling as well as discussing about our efforts in developing novel methods to extract structural information for insights into the nucleation process.
February
Jonathan and Praveen presented their poster "Towards Machine Learning Enabled Discovery of Thermostable Vaccines", at the Peter O. Stahl Advanced Design Forum, which detailed their current work on amino acid excipients and their proposed future work utilizing machine learning models.
PH passed her oral qualifier! She is now a PhD candidate. Congratulations PH!!
Congratulations to Jonathan Zajac for passing his oral qualifier! He is now a PhD Candidate!!
The STMS Seminar Series Youtube Channel is finally here! Now, participants can access previous STMS seminar recordings via https://www.youtube.com/@stmsseminarseries49/videos for amazing stat. thermo. and molecular simulations talks!
January
The NSF CSP approved a Researcher in Residency proposal submitted by Varun. The award covers expenses up to $2,500 to visit collaborators at a different research institution. Varun will use this opportunity to get hands-on training in the areas of machine learning and molecular simulation related to his project.
The NSF CSP conducts monthly center-wide meetings where graduate student researchers present their research in a 10-minute talk. Varun presented a talk titled “Towards the rational design of enzymes for plastic recycling”. The presentation highlighted the insights that molecular simulations can provide to rationally engineer enzymes for degrading plastics and design polymeric surfaces to immobilize enzymes for technological applications.
SAMPEL group adds another Dr. to the tally! Congratulations to Dr. Zhou on her thesis defense. Zhou has been an instrumental member of the group and a joy to be around. We can't wait to see what else she will accomplish in her journey of life! Good luck Zhou! You will be missed!!
2022
Congratulations to Varun Gopal for passing his oral qualifier! He is now a PhD Candidate!!
Neetu was selected as one of the recipients of a Postdoctoral Association's (PDA) Fall 2022 Career Development Award. This award is given to postdoctoral candidates to encourage attendance to events and programs furthering professional development such as conferences, workshops, and seminars.
Dr. Sarupria presented on "In Silico Nanoscopy to Probe Biomolecular Systems – Enzyme Engineering to Designing Bio-Nano Systems" at Arizona State University, where she highlighted our projects in (i) understanding peptide-surface interactions to develop predictive ability to design sequences that can take desired conformations on a given surface, (ii) developing methods to study reaction mechanisms of enzymes using QM/MM-MD simulations combined with rare event sampling approaches for improved enzyme engineering, and (iii) developing predictive framework to identify stabilizing formulations for vaccines.
Dr. Sarupria attended a Centre Européen de Calcul Atomique et Moléculaire (CECAM) event in Paris, where she presented on in silico engineering of enzymes and peptides. There, she discussed insights gained through molecular dynamics simulations combined with network analysis on lipases and our recent work on developing ML-enhanced methods to study peptides on interfaces.
Aniruddha, Brian, Cameron and Daniel successfully concluded their summer undergraduate research with our group and presented their spectacular work at the Undergraduate Poster Symposium. There, Aniruddha, Brian and Daniel each presented on their project: Data-driven Autoencoders for Accelerated Sampling of Adsorbed Polypeptide Configurational Space, and Cameron showcased his study of TIP4P ice nucleation dynamics via the seeding method.
FOMMS 2022 is the eighth triennial FOMMS conference showcasing new developments and applications of computational quantum chemistry, statistical mechanics, molecular simulation and theory, and continuum and engineering process simulation. The theme of the 2022 conference is Molecular Modeling and Data Revolution.
There, Dr. Sarupria gives her talk "Pushing the Frontiers of Simulations to Study Crystallization in Complex Systems", which showcases our group's work on ice nucleation on mica and different rigid seeding techniques. Whereas, Naomi presents her work on "Analysis of Aqueous Cation Transport through Zeolites for use with Forward Flux Sampling".
Congratulations to two of our first-years, PH and Naomi, who were chosen as a recipient of the travel grant for the i-CoMSE 2022 MD/MC Summer School and FOMMS 2022 Conference, respectively!
PH, Praveen, Naomi, Jonathan and Youchi attended the MD/MC Summer School in Stillwater, Oklahoma, where they learned more about the theoretical underpinnings of MC and MD simulations and techniques for computing macroscopic properties such as self-diffusion coefficients, ionic conductivity, viscosity, vapor-liquid equilibria and gas absorption/adsorption isotherms.
Congratulations to Steven Hall for passing his oral qualifier at the Univeristy of Minnesota. Steven has successfully completed this qualifier once before at Clemson Univeristy; regardless, this two-feat was very impressive -- as expected!
We are excited to welcome 5 new REUs to our group this summer: Daniel Pert (U of Michigan), Brian Lee (St. John's University), Aniruddha Seal (NISER Bhubaneswar), Cameron Khan (Princeton University), and Alex Yount (UMN).
Dr. Sarupria attended a flagship workshop at CECAM-HQ-EPFL, Lausanne, Switzerland titled "Machine Learning Augmented Sampling for the Molecular Sciences," where she presented on machine learning enabled studies of heterogeneous nucleation. This workshop facilitated meaningful interactions among computational molecular scientists to accelerate the dissemination of machine learning strategies for sampling the high-dimensional and multimodal distributions that arise throughout the molecular sciences.
The 2022 MSI Reserach Exhibition is an exhibition that showcases the Univeristy of Minnesota's supercomputing facilities (MSI) contribution towards the scientific project. There, Neetu presented her work on biomaterials design for drug delivery, where she was selected as a finalist and won a travel award.
Sina Chiniforoush (5th year) and Varun Gopal (3rd year) presented a poster titled “A computational study of the enzymatic degradation of the biopolymer hyaluronan”.
Dr. Sarupria gave her talk, "The Many Faces of Heterogeneous Ice Nucleation: A Complicated Water-Surface Relationship" at University of Illinois Chicago's Chemical Engineering Seminar, which showcases an overview of advanced sampling methods as well as our research findings from studies of ice nucleation on different mineral surfaces – silver iodide, kaolinite, and mica.
The stream of congratulations continues. Steven's cover art, which depicts a character traversing the tortous potential energy landscape, encapsulates much of the challenge in molecular dynamics simulation in condensed phase. His cover art got selected for JCP's cover; plus, his paper was also selected as a featured article for JCP as well! We are very proud and very happy for Steven!
The 2022 Nanoporous Materials Genome Center (NMGC) All-Hands Meeting was held at the McNamara Alumni Center. The center focused on the development of methods to accelerate discovery of functional porous materials, development of exascale ready software, development of nanoporous materials for challenging chemical separations, and discovery of porous materials for challenging chemical transformations.
The Jeannette Brown Lectureship is a lectureship series that honors and celebrates the pioneering work of Jeannette Brown as a talented chemist in the pharmaceutical industry for 25 years, author, historian, and as a tireless leader and advocate for the inclusion and advancement of African American women in chemistry-related professional pursuits and careers. There, Neetu got to present her work: "Design of Peptide Hydrogels for Drug Delivery: An Experimental and Computational Study" which showcase biomaterials design for drug delivery.
Congratulations to Steven for getting his paper "Practical guide to replica exchange transition interface sampling and forward flux sampling" accepted at the Journal of Chemical Physics. We are very proud!
2021
Dr. Sarupria in collaboration with Prof. Caryn Heldt (Dept. of Chemical Engineering at MTU), and Prof. Sarah Perry (Dept. of Chemical Engineering at UMass Amherst) has been awarded the NSF's DMREF (Designing Materials to Revolutionize and Engineer our Future) award. The DMREF project led by Dr. Sarupria and her collaborators aims to design robust vaccines formulations that are not dependent on a cold chain. They will tackle the challenge by using a combination of experiments, MD simulation, and machine learning to identify the key molecular features of excipients that lend stability to the vaccine formulation.
Welcome to our new first years, Porhouy (PH), Jonathan, Naomi, Youchi and Praveen.
Dr. Ernesto Cortes joined our group in October 2021. Prior to joining our group, he was working as a postdoctoral research associate at the University of Notre Dame. He earned his PhD degree in physics from San Luis Potosi University, Mexico, 2018. He will work on heterogeneous ice nucleation phenomenon using molecular dynamics simulations.
We have moved to the Department of Chemistry at the University of Minnesota (UMN). We started at UMN in Fall 2021. The move was exhausting but we are glad and excited that we have made it through. We are excited about the new collaborations we will foster at UMN as we continue our projects from Clemson. We are also excited to explore the Twin Cities! The snow has been awesome, and we are enjoying the winters so far. We look forward to all the four seasons here!
Salman presented his work on the generalized software for cross-linked polymers at ACS Fall meeting, 2021 in the poster session of ACS COMP division. His poster was also selected for Sci-Mix inter-divisional poster event.
Cal Mergendahl (University of Minnesota Morris campus) and Sophie Holliday (University of Cambridge) visited us as part of the REU program of Nanoporous Materials Genome Center (NMGC), UMN for the Summer 2021. They worked with Salman on studying organic fouling on the polyamide membrane.
Stephanie Strain (California State Polytechnic University, CA) and Gabriel Brito (Mercer University, GA) visited us as part of the REU program at Clemson for Summer 2021. They worked with Neetu on studying the peptide self-assembly.
Jiarun Zhou won the award for Best Oral Presentation - 2nd place at the annual symposium of the Chemical and Biomolecular Engineering department, Clemson University. Also, Zhou has won an award at every ChBE symposium she has participated in. Congratulations, Zhou! We are proud of you!
Our group is moving to the Department of Chemistry at University of Minnesota. We are excited for the new adventures! We will miss Clemson, and are grateful for all the opportunities of growth we had here.
2020
Our group had two talks at 2020 AIChE meeting. One was on ice nucleation on mica surfaces and the other was on rare event methods -- forward flux sampling and transition interface sampling. The ice nucleation talk is available on YouTube.
Dr. Neetu Singh joined our group in October 2020. Prior to joining our group, she was working as a research associate at Indian Institute of Technology (IIT), Delhi. She earned her PhD degree in computational biophysics from Jawaharlal Nehru University, India, 2019. She will work on modeling membrane-protein interactions to understand the membrane lysis phenomena during phase infection in our group.
Dr. Sarupria delivered departmental seminars in chemical engineering departments at University of Minnesota, University of Texas at Austin, University of California Berkeley and Mississipi State University. She thanks all the hosts for inviting her as well as the faculty and students for attending her talks. She was one of the chosen speakers for Women ExceLing in COmputational Molecular Engineering (WELCOME) seminar series. She is also co-hosting Statistical Mechanics and Molecular Simulations (STMS) seminar series.
Zhou presented her work on ice nucleation at Molecular Modeling and Materials Design Conference (M3DC), a day-long virtual event held on Wednesday, July 22, 2020. The title of her talk was : Multivalent Cations on Mica Promote Ice Nucleation.
Dr. Sarupria received the International Researcher Fellowship from RESOLV – German Cluster of Excellence on solvation led by Ruhr University. She visited the RESOLV center in February 2020. She was hosted by Lars Schäfer. She met and interacted with several faculty at Ruhr and greatly enjoyed her experience. Unfortunately her trip was cut short due to COVID but she hopes to soon.
2019
ACS wrote up an excellent article on our research and this was followed up with press meeting at the ACS meeting.
Siva and Ryan were hooded with their doctoral degrees on August 5, 2019. It was a beautiful ceremony and wonderful moment to hood these two promising individuals. I can't wait to see what else they will accomplish in their journey of life! Good luck to them both.....they will be missed!! Congratulations Ryan and Siva!
Sarupria group had the fortune of hosting three fantastic undergraduates for summer research -- Aarin Henning, a rising sophomore in Chemical Engineering at Clemson, Diego Losada from Wofford College as part of the Advanced Materials Summer Research Program; and Vatsa Shah from Indian Institute of Technology, Guwahati, India. It is fun to have such a diverse group of undergraduates. Thanks for visiting us.
Steven Hall attended the fantastic Summer School on Rare Events in IISc, Bengaluru organized by Dr. Baron Peters and Dr. Sudeep Punnathanam. He also received the
Rare Events Summer School -- the vision of Dr. Baron Peters and organized by Baron and Sudeep Punnathanam -- provided an excellent 7 day immersion into rare event theory and methods. Sarupria spent a day talking about transition interface sampling (TIS) and forward fluxx sampling (FFS). We had 7 awesome instructors, engaged graduate students, beautiful campus and awesome food!! Special thanks to IISc for their hospitality.
With Dr. Arthi Jayaraman (U Delaware) and Dr. Shikha Nangia (Syracuse U.), Dr. Sarupria organized the TSRC on Soft Matter (16-20 June 2019) in beautiful Telluride, CO. Thanks to all the participants who were engaged and excited all through and gave fantastic talks. Hiking with Ilya Siepmann, Vasu Venkateshwaran and Yaroslava Yingling was fun and seeing the force of nature in the form of avalanche wind destruction was breathtaking! Looking forward to the next one!!
Siva Dasetty and Ryan DeFever defended their PhDs one day apart. Both have been amazing and inspirational PhD students and we wish them the best for future! We will miss them for sure!!
Dr. Sarupria discussed her research on proteins at surfaces -- tripeptides and amino acids on surfaces. . The amino acid work is published in Soft Matter and available on ChemRxiv. Paris was beautiful and CECAMs are always delightful. Thanks to the organizers -- Sophie Sacquin-Mora; Marc Baaden; and Florent Barbault!
Ryan DeFever was recognized for his excellent research by ACS COMP division. Congratulations!! Also many thanks to the evaluation committee -- the program gets extremely amazing nominations and it is not an easy job to pick winners from those. Thanks for your service.
Jiarun Zhou won the best poster award at the annual symposium of the Chemical and Biomolecular Engineering department, Clemson University.
Ryan DeFever was recognized as an Outstanding Graduate Reseacher at the University level. He has done excellent PhD work -- including developing new methods to study rare events, using those method to study hydrate nucleation and developing machine learning methods for structure determination. He also has mentored several undergraduate students and been an excellent colleague to me! Congratulations!!
2018
Dr. Sarupria discussed ice nucleation on kaolinite and silver iodide surfaces in her talk at the Ice CECAM . She also gave a sneak preview of forward flux sampling in multiple dimensions!
Dr. Sarupria gave a key note talk at Gordon Research Seminar Water and Aqueous Solutions. It was an honor to come back to the GRS platform as a keynote talk. I had started my academic career at this platform as the chair of the Water GRS. Excellent meeting -- kudos to Eva Pluharova and Grayson Jackson for organizing!
Dr. Sarupria was awarded tenure with promotion to Associate professor. Congratulations!! Thanks to all who contributed to make this journey a great experience. Thanks to those who made the journey harder since you made me stronger!!
Undergraduate researchers in Sarupria group -- Steven Hall and Kamryn Kant won the NIST SURF fellowships. They are currently in NIST in Gaithersburg learning all about Monte Carlo simulations with Dr. Harold Hatch and Dr. Nathan Mahynski.
Dr. Sarupria gave a talk on ice nucleation and on hydrate nucleation at the Thermosymposium held in Boulder, CO. This talk was selected amongst all the Area1a AIChE talks to be one of the four AIChE Area 1a/Thermosymposium bridge talks. We appreciate the recognition and opportunity!
Brittany Glatz successfully defended her thesis and received her doctorate. Her thesis focuses on ice nucleation. We wish her the best for her future. Congratulations Dr. Glatz!
Ryan DeFever won the best oral presentation award and Jiarun Zhou won the best poster award at the annual symposium of the Chemical and Biomolecular Engineering department, Clemson University.
2017
Thanks David Wu and Arnaud for the kind invitation. Sarupria gave a talk on hydrate nucleation studied using forward flux sampling and heterogeneous hydrate nucleation.
Telluride Science Research Center (TSRC) Workshop titled “Molecular engineering of soft matter: Spanning small molecules to macromolecules” was held for the first time from 20 June 2017 to 24 June 2017 at the TSRC facilities in Telluride, Colorado. More information is available here. The second workshop will be held in 2019. For more information, click here.
Dr. Sarupria delivered five departmental seminar talks in Spring 2017 -- Department of Chemistry, VCU; Department of Chemical Engineering, Lehigh University; Department of Chemical Engineering, Worchester Polytechnic Institute; Department of Chemical Engineering, University of West Virginia; and Department of Chemical Engineering, Oklahoma State University. Thank you to all hosts for the wonderful experiences!
Sarupria group received further funding from DOE BES program to develop computationally efficient methods to study rare events in molecular simulations.
Three undergraduate researchers of Sarupria Group graduated this May. Daneille Jacobs and Brandon Alverson graduated in Chemical Engineering and Walter (Judge) Hanger graduated in Computer Engineering. Danielle Jacobs goes on to become a Naval Office and Power School Instructor. Brandon Alverson goes on to explore the Chemical Industry. Judge Hanger -- co-developer of SAFFIRE -- will explore the Data Industry. Very proud of you all!!
Dr. Sarupria received the prestigious NSF CAREER award for her work on heterogeneous ice nucleation. Learn more about the grant here.
Our paper that Ryan DeFever presented at the Annual AIChE Meeting in San Francisco in November 2016 was identified as a “Best Presentation” in the Thermodynamics at the Nanoscale session.
Our paper that Ryan DeFever presented at the Annual AIChE Meeting in San Francisco in November 2016 was identified as a “Best Presentation” in the Thermodynamics at the Nanoscale session.
2016
In collabortion with Dr. Mark Blenner (Clemson University), Sarupria received a grant from Defense Threat Reduction Agency (DTRA) to study enzyme immobilization. In this project, collaborative experimental and simulation will be used to elucidate the enzyme-linker behavior relevant to immobilization.
Sarupria recieved the ACS OpenEye Outstanding Junior Faculty Award in Computational Chemistry. The award $1,000 to up to four outstanding tenure-track junior faculty members to present their work in ACS National Meeting. Selection criteria includes the novelty and importance of the work to be presented, accomplishments of the applicant, as well as the level of departmental support as indicated by the department Chair or Chair designee.
Brittany Glatz presented her work on ice nucleation near silver iodide surfaces at the Graduate Research Seminar Water and Aqueous Solutions in August 2016. Her poster was selected as one the best posters in the GRS. Congratulations Brittany!! The recognition is well earned.
Ryan received an Honorable Mention in the NSF Graduate Research Fellowship Program (GRFP). This is a well-deserved recognition of Ryan's academic promise and to his bright career.
Sarupria receives DOE grant to develop methods inspired by forward flux sampling (FFS) to enable on-the-fly determination of reaction coordinates for various transitions in complex molecular systems.
Sarupria receives NSF grant in collaboration with Dr. Will Cantrell (Michigan Technological University) to study ice nucleation on mica surfaces. The project will combine experimental and simulation studies to characterize the effect of various surface properties on driving ice nucleation.
Ryan DeFever received the second prize for the best poster presentation at the annual ChBE department symposium. Congratulations!! Siva Dasetty and Brittany Glatz also presented their work at the symposium.
Ryan Monk joined our group as a PhD student and starts his work on modeling membranes. Linkel Boateng is a postdoc joining us to perform computational membrane studies. He completed his PhD at University of South Carolina. Both Ryan and Linkel are part of the DMREF team.
Our paper that we presented at the Annual AIChE Meeting in Salt Lake City last November was identified as a “Best Presentation” of in the Software Engineering in and for the Molecular Sciences session.
2015
Our paper was peer-reviewed and accepted presentation at the Workshop: Producing High Performance and Sustainable Software for Molecular Simulation Workshop in Supercomputing 2015 (Austin TX). Dr. Sarupria presented the work and also participated in the panel discussion on software development for molecular simulations along with Eric Lindahl (creator of GROMACS), James Philips (NAMD), Christian R. Trott (LAMMPS), and Ross Walker (San Diego Supercomputer Centre).
Dr. Sarupria and team at Clemson in collaboration with Dr. Ilenia Battiato at SDSU were awarded $1.2 million DMREF research grant from NSF entitled "DMREF: An integrated multiscale modeling and experimental approach to design fouling-resistant membranes". This project addresses a grand challenge facing society today -- how to make clean water available to a growing population at low cost. Membranes used in water treatment processes are exposed to feed waters containing organic, inorganic, and biological species, which leads to fouling and loss of membrane productivity over time. Fouling propensity of a membrane depends greatly on its surface properties such as chemistry and morphology. The goal of this project is to develop the multiscale mathematical framework to predict fouling behavior on the surfaces of membranes with different geometric patterns and chemical coatings. The ability to predict fouling properties of new membrane surfaces in silico will accelerate the discovery of novel membrane designs and decrease the time from lab- to-market. The research team at Clemson includes Drs. Sarupria, Scott Husson (Chemical Engineering, Clemson), David Ladner (Environmental Engineering, Clemson). Dr. Sarupria will provide the molecular modeling expertise, Dr. Scott Husson is an expert in membrane design and synthesis and Dr. David Ladner is the expert on membrane based water treatment processes. Dr. Battiato research focuses on developing multiscale methods for reactive transport in porous media.
David Barton received the NASA Space Grant Undergraduate Scholarship for his work on simulations of dendritic polymers for cleaning oil spills. Congratulations David!!
Luke Rhym, who has been an undergraduate researcher in our group since Summer 2012 graduated in Spring. He received the Sophomore Academic Excellence Award and ChBE Junior of the Year award in 2014. He moves on to MIT for graduate studies. Congratulations Luke and we wish you the best!!
2014
Sarupria receives ACS PRF Doctoral New Investigator Award for studying gas hydrate nucleation and growth using molecular dynamics and forward flux sampling techniques. The award provides $110,000 for two years.
Sarupria received the Clemson COES TIGER grant to develop multiscale modeling framework to study membrane fouling. This effort also includes Drs. Scott Husson (ChemE), David Ladner (EEES) and Ilenia Batiato (Mechanical Engg. SDSU).
Ryan DeFever received the Deans scholarship to pursue his graduate studies at Clemson. Ryan has been an undergraduate researcher in the Sarupria group since Summer 2013. He received the Undergraduate Researcher of the Year award and Faculty Scholarship award in 2014. Congratulations Ryan!!
Dylan Bruckner graduates and moves on to RPI for graduate school. Congratulations, Dylan!! Dylan studied assembly of Hepatitis B virus using molecular dynamcis during his research in Sarupria group.
