| 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 | 131 | 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 | 119 | 2014 |
| Machine learning–driven multiscale modeling reveals lipid-dependent dynamics of RAS signaling proteins HI Ingólfsson, C Neale, TS Carpenter, R Shrestha, CA López, TH Tran, ... Proceedings of the National Academy of Sciences 119 (1), e2113297119, 2022 | 70 | 2022 |
| 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 | 64 | 2015 |
| Chemical potential of liquids and mixtures via adaptive resolution simulation A Agarwal, H Wang, C Schütte The Journal of Chemical Physics 141 (3), 2014 | 63 | 2014 |
| Excess equimolar radius of liquid drops M Horsch, H Hasse, AK Shchekin, A Agarwal, S Eckelsbach, J Vrabec, ... Physical Review E—Statistical, Nonlinear, and Soft Matter Physics 85 (3 …, 2012 | 58 | 2012 |
| 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), 2015 | 53 | 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), 2018 | 48 | 2018 |
| 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 | 40 | 2019 |
| 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 | 33 | 2020 |
| Grand-canonical adaptive resolution centroid molecular dynamics: implementation and application A Agarwal, L Delle Site Computer Physics Communications 206, 26-34, 2016 | 26 | 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 | 22 | 2017 |
| Adaptive resolution simulation in equilibrium and beyond H Wang, A Agarwal The European Physical Journal Special Topics 224 (12), 2269-2287, 2015 | 21 | 2015 |
| Unveiling the dynamics of KRAS4b on lipid model membranes CA López, A Agarwal, QN Van, AG Stephen, S Gnanakaran The Journal of Membrane Biology 254, 201-216, 2021 | 11 | 2021 |
| 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 | 7 | 2017 |
| 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 | 6 | 2019 |
| Path Integral Techniques in Molecular Dynamics Simulations of Open Boundary Systems A Agarwal | 1 | 2016 |
| 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 | 1 | 2014 |
| 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 | | 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 AGU Fall Meeting Abstracts 2019, H31K-1860, 2019 | | 2019 |
Luigi Delle SiteInstitute for Mathematics, Department of Mathematics and Computer Science, Freie Universität BerlinVerified email at fu-berlin.de
