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Joseph A. Morrone
Joseph A. Morrone
IBM T.J. Watson Research Center
Verified email at us.ibm.com - Homepage
Title
Cited by
Cited by
Year
Nuclear quantum effects in water
JA Morrone, R Car
Physical review letters 101 (1), 017801, 2008
5062008
Advances in free-energy-based simulations of protein folding and ligand binding
A Perez, JA Morrone, C Simmerling, KA Dill
Current opinion in structural biology 36, 25-31, 2016
1572016
Ab initio molecular dynamics study of proton mobility in liquid methanol
JA Morrone, ME Tuckerman
The Journal of chemical physics 117 (9), 4403-4413, 2002
1542002
Quantum fluctuations can promote or inhibit glass formation
TE Markland, JA Morrone, BJ Berne, K Miyazaki, E Rabani, DR Reichman
Nature Physics 7 (2), 134-137, 2011
1162011
Ab initio molecular dynamics simulation of the structure and proton transport dynamics of methanol− water solutions
JA Morrone, KE Haslinger, ME Tuckerman
The Journal of Physical Chemistry B 110 (8), 3712-3720, 2006
1152006
Tunneling and delocalization effects in hydrogen bonded systems: A study in position and momentum space
JA Morrone, L Lin, R Car
The Journal of chemical physics 130 (20), 2009
902009
Proton momentum distribution in water: An open path integral molecular dynamics study
JA Morrone, V Srinivasan, D Sebastiani, R Car
The Journal of chemical physics 126 (23), 2007
902007
Role of water and steric constraints in the kinetics of cavity–ligand unbinding
P Tiwary, J Mondal, JA Morrone, BJ Berne
Proceedings of the National Academy of Sciences 112 (39), 12015-12019, 2015
852015
Combining docking pose rank and structure with deep learning improves protein–ligand binding mode prediction over a baseline docking approach
JA Morrone, JK Weber, T Huynh, H Luo, WD Cornell
Journal of chemical information and modeling 60 (9), 4170-4179, 2020
842020
Efficient multiple time scale molecular dynamics: Using colored noise thermostats to stabilize resonances
JA Morrone, TE Markland, M Ceriotti, BJ Berne
The Journal of chemical physics 134 (1), 2011
742011
Displaced path integral formulation for the momentum distribution of quantum particles
L Lin, JA Morrone, R Car, M Parrinello
Physical review letters 105 (11), 110602, 2010
742010
Computed binding of peptides to proteins with MELD-accelerated molecular dynamics
JA Morrone, A Perez, J MacCallum, KA Dill
Journal of chemical theory and computation 13 (2), 870-876, 2017
662017
Blind protein structure prediction using accelerated free-energy simulations
A Perez, JA Morrone, E Brini, JL MacCallum, KA Dill
Science advances 2 (11), e1601274, 2016
652016
Interplay between hydrodynamics and the free energy surface in the assembly of nanoscale hydrophobes
JA Morrone, J Li, BJ Berne
The Journal of Physical Chemistry B 116, 378, 2012
602012
Correlated tunneling in hydrogen bonds
L Lin, JA Morrone, R Car
Journal of Statistical Physics 145, 365-384, 2011
582011
How hydrophobic drying forces impact the kinetics of molecular recognition
J Mondal, JA Morrone, BJ Berne
Proceedings of the National Academy of Sciences 110 (33), 13277-13282, 2013
512013
Structure and dynamics of acetonitrile confined in a silica nanopore
L Cheng, JA Morrone, BJ Berne
The Journal of Physical Chemistry C 116 (17), 9582-9593, 2012
502012
Molecular dynamics with multiple time scales: How to avoid pitfalls
JA Morrone, R Zhou, BJ Berne
Journal of chemical theory and computation 6 (6), 1798-1804, 2010
492010
Molecular simulations identify binding poses and approximate affinities of stapled α-helical peptides to MDM2 and MDMX
JA Morrone, A Perez, Q Deng, SN Ha, MK Holloway, TK Sawyer, ...
Journal of chemical theory and computation 13 (2), 863-869, 2017
462017
Theory and simulations of quantum glass forming liquids
TE Markland, JA Morrone, K Miyazaki, BJ Berne, DR Reichman, E Rabani
The journal of chemical physics 136 (7), 2012
442012
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