Yaxin's paper on machine learning approaches to backmap coarse-grained models is accepted in RSC ChemComm:



Dr. Fangxi (Toby) Wang joins the group as a post-doctoral researcher. Welcome Toby.

Deshmukh group is thankful for recognizing their research contributions and New Investigators Award from following agencies:

1. The Virginia Space Grant Consortium (VSGC)

2. ICTAS Junior Faculty Award.


Olivia's paper is accepted for publication in Molecular Systems Design & Engineering.




Deshmukh group presented at the AIChE and MRS Meeting.

Karteek's paper on bottlebrush polymers of PNIPAM is accepted in Macromolecules.



Olivia Conway defends her Master thesis. Congratulations Olivia.


Soumil Joshi joins the group as a PhD student. Welcome Soumil.


 Deshmukh group was awarded with ACS PRF funds. These funds will start at the begining of September 2019. Thank you very much ACS PRF.


Congratulations Yaxin for publishing her accurate CG model of poly(acrylic acids) in explicit solvent. The model was thoroughly tested by performing uncertainty quantification: https://pubs.acs.org/doi/abs/10.1021/acs.macromol.9b00615

Congratulations to Karteek for joining Los Alamos National Laboratory as a post-doctoral researcher. We wish him all the best!


Congratulations Samrendra (Sam) for publishing his research on Machine-learning based stacked ensemble model (SEM). The SEM was tested by performing uncertainty quantification and sensitivity analysis.

More details here: https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b03420

This paper was also selected by the Editors as part of The Journal of Physical Chemistry virtual special issue “Machine Learning in Physical Chemistry”. Congratulations Sam!


Preeya's research is highlighted by the College of Engineering: https://vtnews.vt.edu/articles/2019/04/undergraduate-researcher-develops-new-model.html

Congratulations to Preeya Achari, one of the undergraduate researchers from the group to publish her first author paper: https://www.sciencedirect.com/science/article/pii/S0927025619300862


Sanket and Yaxin presented at the ACS March meeting in Orlando.

Sanket presented at the APS March Boston meeting.


Congratulations to Yaxin for publishing her work on development of CG models of hydrocarbon-water interactions.

More details can be found here: https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.8b07990



Welcome Abhishek Sose to the group. He joined as a first year graduate student.

Welcome Soumil Joshi to the group as a guest researcher to our group.


Congratulations to Preeya for receiving the best oral presentation award at the 2018 MRS Fall Meeting. Being an undergraduate  researcher she did a fantastic job of presenting her work. Well done Preeya!

Yaxin, Preeya, and Olivia presented their research at the 2018 MRS Fall Meeting, Boston.


Karteek published his accurate coarse-grained model of PNIPAM and its analysis using machine-leaning in  Journal of Physical Chemistry Letters. More details can be found here: https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.8b02956

Sanket presented group's research at the AIChE meeting and organized a symposium.


Karteek published his recent work in  Journal of Physical Chemistry Letters. This letter presents our new method that integrates artificial neural network (ANN) and particle swarm optimization (PSO), for the first time, with molecular dynamics simulations to accelerate the development of coarse-grained models. More details can be found here: https://pubs.acs.org/doi/10.1021/acs.jpclett.8b01416


Congratulations to Deshmukh Group on receiving an award from Jeffress Trust to design new MOFs based drug delivery vehicle for Cancer treatment. Thank you: Hazel Thorpe Carman and George Gay Carman Trust and Jeffress Trust for this generous award.

Yaxin An published her 1st first author paper from the Deshmukh group. More details on her paper on the development coarse-grained models of hydrocarbons can be found here: https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.8b03822


Deshmukh group presented at the departmet's 10th annual research symposium. Preeya Achari presented her work on force-field development for the first time, well done Preeya.

Isabel Ortiz, a visiting Student from University of Zaragoza arrives in the group. Isabel will be staying with us for 6 months to work on stimuli-sensitive polymers. Welcome Isabel.


Sanket presented an invited talk at the  255th ACS National Meeting at New Orleans. The talk discussed Deshmukh group's new method that uses machine-learning models to accelerate the force-field development for molecular dynamics simulations.

Congratulations to Karteek. His paper on "Nanoparticle activated and directly assembly of graphene into a nanoscroll" is accepted in Carbon.


Deshmukh group is awarded with 5 million core computing hours at the NERSC computing facility to develop force-fields of soft-materials.

Deshmukh group's second paper on the development of new transferable coarse-grained water models is accepted in Journal of Physical Chemistry B. Please see more details here: http://pubs.acs.org/doi/abs/10.1021%2Facs.jpcb.7b10542

This is Ms. Yaxin An's first paper from the group. Yaxin is a second year PhD student. Congratulations Yaxin!



Karteek's first paper and also Deshmukh group's first paper on use of Particle Swarm Optimization method for the development of new Force-field parameters is published in Journal of Computational Chemistry. Please see more details here: http://onlinelibrary.wiley.com/doi/10.1002/jcc.25141/full

Congratulations Karteek!


Sanket presented at the MRS meeting at Boston.

Deshmukh group presented at AIChE Meeting at Minneapolis, MN.


A new PhD student Mr. Saurabh Kumar joins the group. Welcome Saurabh!


Sanket presented two talks at the ACS 2017, Washington DC, meeting on Development of new coarse-grained (i) water models, and (ii) stimuli-sensitive polymers models.

Yaxin passed her qualifiers. Congratulations Yaxin.


Sanket attended a teaching workshop organized by American Society for Engineering Education (ASEE) at North Carolina State University (NCSU).

Deshmukh group participated in CEED's Imagination Camp for highschool student. Check our pictures at the under the Outreach.


Sanket presented group's research during an invited talk at National Chemical Laboratory (NCL), Pune, India. Thank you Dr. K. Guruswamy for kind invitation.


Nasim Aboualigalehdari, a visiting student from A & T University present our collaborative work on the epoxy nanocomposites at SAMPE-2017, Seattle conference. Thanks you ICTAS for supporting our collaborative research.

Sanket presented group's research during an invited talk at the APS/CNM User Meeting at Argonne National Laboratory. Thank you Dr. Xiao-Min Lin for kind invitation

Sanket's research on the discovery of mechanism of superlubricity through reactive modeling, during his post-doc, is now highlighted through a MASSIVE wallpaper at the Argonne National Laboratory's Welcome Center. This is the picture of that poster:


Sanket presents group's research in the Department of Chemical Engineering at Ohio University. Thank you Dr. Sumit Sharma for kind invitation.

Deshmukh group presented at ChE Graduate Symposium. Karteek presented his work on development of new coarse-grained models. Yaxin and Carter presented posters on atomistic simulations of polymers. Well done group!

Nasim Aboualigalehdari, a graduate student from A & T is visiting our research group till the end of May to get training on Molecular Dynamics Simulations through our ICTAS grant. Welcome Nasim.


Karteek presents our collaborative work with Prof. Kelkar's group at the APS-March Meeting at New Orleans.

Deshmukh group presented at graduate recruiting weekend.


Preeya Achari, an undergraduate student joins the group. Welcome Preeya.



Dr. Karteek Bejagam joins the group as a Post-Doctoral Researcher. Welcome Karteek.


Sanket receives his first grant, ICTAS Diversity and Inclusion grant to establish collaboration with Dr. Ajit Kelkar from A & T University, Greensboro, North Carolina. Sanket's group will develop new models and algorithm to study crosslinked polymers and their composites. We are excited to work with you Dr. Kelkar. Thank you ICTAS for the grant!


Yaxin An joins the group, as a graduate student. Welcome Yaxin.

Carter Berry joins the group, as a graduate student. Welcome Carter.


Deshmukh group established at Virginia Tech!


Copyright © 2016, Deshmukh group, Goodwin Hall, 635 Prices Fork Road, Blacksburg, VA 24061