Joseph A. Morrone
Joseph A. Morrone
IBM T.J. Watson Research Center
Adresse e-mail validée de us.ibm.com - Page d'accueil
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Nuclear quantum effects in water
JA Morrone, R Car
Physical review letters 101 (1), 017801, 2008
4162008
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
1362002
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
1102016
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
1042006
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
902011
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), 234504, 2007
822007
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), 204511, 2009
802009
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
662010
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
612015
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), 014103, 2011
602011
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
492012
Correlated tunneling in hydrogen bonds
L Lin, JA Morrone, R Car
Journal of Statistical Physics 145 (2), 365-384, 2011
442011
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
422010
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
412016
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
402013
Momentum distribution, vibrational dynamics, and the potential of mean force in ice
L Lin, JA Morrone, R Car, M Parrinello
Physical Review B 83 (22), 220302, 2011
392011
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
362012
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
302017
Are hydrodynamic interactions important in the kinetics of hydrophobic collapse?
J Li, JA Morrone, BJ Berne
The Journal of Physical Chemistry B 116 (37), 11537-11544, 2012
302012
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), 074511, 2012
302012
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