Animesh Agarwal
Animesh Agarwal
Неизвестная организация
Подтвержден адрес электронной почты в домене
Observed mechanism for the breakup of small bundles of cellulose Iα and Iβ in ionic liquids from molecular dynamics simulations
BD Rabideau, A Agarwal, AE Ismail
The Journal of Physical Chemistry B 117 (13), 3469-3479, 2013
The role of the cation in the solvation of cellulose by imidazolium-based ionic liquids
BD Rabideau, A Agarwal, AE Ismail
The Journal of Physical Chemistry B 118 (6), 1621-1629, 2014
Excess equimolar radius of liquid drops
M Horsch, H Hasse, AK Shchekin, A Agarwal, S Eckelsbach, J Vrabec, ...
Physical Review E 85 (3), 031605, 2012
Molecular dynamics in a grand ensemble: Bergmann–Lebowitz model and adaptive resolution simulation
A Agarwal, J Zhu, C Hartmann, H Wang, L Delle Site
New Journal of Physics 17 (8), 083042, 2015
Chemical potential of liquids and mixtures via adaptive resolution simulation
A Agarwal, H Wang, C Schütte, LD Site
The Journal of Chemical Physics 141 (3), 034102, 2014
Path integral molecular dynamics within the grand canonical-like adaptive resolution technique: Simulation of liquid water
A Agarwal, L Delle Site
The Journal of chemical physics 143 (9), 094102, 2015
Adaptive resolution molecular dynamics technique: Down to the essential
C Krekeler, A Agarwal, C Junghans, M Praprotnik, L Delle Site
The Journal of chemical physics 149 (2), 024104, 2018
Grand-canonical adaptive resolution centroid molecular dynamics: Implementation and application
A Agarwal, L Delle Site
Computer Physics Communications 206, 26-34, 2016
Path integral-GC-AdResS simulation of a large hydrophobic solute in water: a tool to investigate the interplay between local microscopic structures and quantum delocalization …
A Agarwal, C Clementi, L Delle Site
Physical Chemistry Chemical Physics 19 (20), 13030-13037, 2017
Adaptive resolution simulation in equilibrium and beyond
H Wang, A Agarwal
The European Physical Journal Special Topics 224 (12), 2269-2287, 2015
Molecular Dynamics of Open Systems: Construction of a Mean‐Field Particle Reservoir
L Delle Site, C Krekeler, J Whittaker, A Agarwal, R Klein, F Höfling
Advanced Theory and Simulations 2 (5), 1900014, 2019
Computing long time scale biomolecular dynamics using quasi-stationary distribution kinetic Monte Carlo (QSD-KMC)
A Agarwal, NW Hengartner, S Gnanakaran, AF Voter
The Journal of chemical physics 151, 074109, 2019
Computational efficiency and Amdahl’s law for the adaptive resolution simulation technique
C Junghans, A Agarwal, L Delle Site
Computer Physics Communications 215, 20-25, 2017
Path Integral Techniques in Molecular Dynamics Simulations of Open Boundary Systems
A Agarwal
Adaptive Resolution Simulation as a Grand Canonical Molecular Dynamics Scheme: Principles, Applications and Perspectives
L Delle Site, A Agarwal, C Junghans, H Wang
arXiv preprint arXiv:1412.4540, 2014
Machine Learning-driven Multiscale Modeling Reveals Lipid-Dependent Dynamics of RAS Signaling Proteins
F Streitz, H Ingolfsson, C Neale, T Carpenter, R Shrestha, C Lopez, T Tran, ...
Arbitrarily accurate representation of atomistic dynamics via Markov Renewal Processes
A Agarwal, S Gnanakaran, N Hengartner, AF Voter, D Perez
arXiv preprint arXiv:2008.11623, 2020
Modeling and scale-bridging using machine learning: nanoconfinement effects in porous media
N Lubbers, A Agarwal, Y Chen, S Son, M Mehana, Q Kang, S Karra, ...
Scientific Reports 13312 (10), 2020
Machine Learning for Estimating Methane Distribution in 2-D Nano-pores
H Wu, A Agarwal, J E Santos, M Mehana, HS Viswanathan, N Lubbers
AGUFM 2019, H31K-1860, 2019
Identification of KRAS membrane bound states using an integrated computational and experimental approach
AG Stephen, A Agarwal, AE Garcia, GS Gnanakaran, J Hettige, C Neale, ...
Cancer Research 79 (13 Supplement), 3373-3373, 2019
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