508 Recent Advances in Molecular Simulation Methods II


Description:
Contributions describing recent advances in the application of molecular simulation methods to any area of application. Contributions are especially encouraged that feature either 1) development of new methods to serve unmet needs in computational molecular science and engineering or 2) demonstration of the use of existing methods on entirely new classes of systems or problems

Sponsor:
Computational Molecular Science and Engineering Forum


Chair:
Erik E. Santiso
Assistant Professor
North Carolina State University
Department of Chemical & Biomolecular Engineering
Department of Chemical Engineering,
Raleigh, NC
02139
Email: eesantis@ncsu.edu

Co-chairs:
Cameron F. Abrams
Professor
Drexel University
Department of Chemical and Biological Engineering
Department of Chemical and Biological Engineering
Philadelphia, PA
19104
Fax Number: 215-895-5837
Email: cfa22@drexel.edu

Harish Vashisth
ASSISTANT PROFESSOR
UNIVERSITY OF NEW HAMPSHIRE
CHEMICAL ENGINEERING
33 ACADEMIC WAY
DURHAM, NH
03824
Email: harish.vashisth@unh.edu


Papers:
508a
Elucidating Molecular Details of Protein Liquid-Liquid Phase Separation By a Coarse-Grained Model
Gregory L. Dignon, Lehigh University; Wenwei Zheng, National Institutes of Health; Robert Best, National Institutes of Health; Jeetain Mittal, Lehigh University
508b
Real-Time Electron Dynamics of Large Complex Systems from a Density Functional Tight Binding Approach
Bryan M. Wong, University of California, Riverside
508c
Computational Investigation of Ionic Liquids Nanostructure Formation at a Mesoscale
Sergiy Markutsya, University of Kentucky; Justin B. Haskins, NASA Ames Research Center; John W. Lawson, NASA Ames Research Center
508d
Ultra-Coarse-Grained Modeling of ATP Hydrolysis in an Actin Filament
Harshwardhan H. Katkar, University of Chicago; Aram Davtyan, University of Chicago; Aleksander E. P. Durumeric, University of Chicago; Glen M. Hocky, University of Chicago; Gregory A. Voth, University of Chicago
508e
Validation of Biomolecular Force Fields Regarding Structural and Thermodynamic Properties of Cyclodextrins and Their Complexes
Julia Gebhardt, Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart; Daniel Markthaler, University of Stuttgart; Niels Hansen, University of Stuttgart
508f
Optimal Probes: A Machine Learning Platform for Design of Experimental Probes for Protein Dynamics
Diwakar Shukla, University of Illinois Urbana-Champaign; Shriyaa Mittal, UIUC
508g
Deep Learning and Atomistic Simulations in High-Throughput Material Discovery
Amir Barati Farimani, Stanford
508h
Advancing Molecular Simulation Methods with Machine Learning
Johannes Hachmann, University at Buffalo, SUNY
Abstract Submissions Closed
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