Joseph A. Morrone  Joseph A. Morrone photo       

contact information

Research Staff Member - Soft Matter Science, Computational Biology Center
Thomas J. Watson Research Center, Yorktown Heights, NY USA
  +1dash914dash945dash2942

links

Professional Associations

Professional Associations:  American Chemical Society

more information

More information:  Google Scholar  |  LinkedIn


2017

Accelerating physical simulations of proteins by leveraging external knowledge
Perez, Alberto and Morrone, Joseph A and Dill, Ken A
Wiley Interdisciplinary Reviews: Computational Molecular Science, Wiley Online Library, 2017
Abstract

Molecular Simulations Identify Binding Poses and Approximate Affinities of Stapled alpha Helical Peptides to MDM2 and MDMX
Morrone, Joseph A and Perez, Alberto and Deng, Qiaolin and Ha, Sookhee Nicole and Holloway, M Katharine and Sawyer, Tomi K and Sherborne, Bradley S and Brown, Frank K and Dill, Ken A
Journal of Chemical Theory and Computation13, 863-869, ACS Publications, 2017
Abstract

Computed binding of peptides to proteins with MELD-accelerated molecular dynamics
Morrone, Joseph A and Perez, Alberto and MacCallum, Justin L and Dill, Ken A
Journal of Chemical Theory and Computation13, 870-876, ACS Publications, 2017
Abstract


2016

Blind protein structure prediction using accelerated free-energy simulations
Perez, Alberto and Morrone, Joseph A and Brini, Emiliano and MacCallum, Justin L and Dill, Ken A
Science advances 2(11), e1601274, American Association for the Advancement of Science, 2016
Abstract

Advances in free-energy-based simulations of protein folding and ligand binding
Perez, Alberto and Morrone, Joseph A and Simmerling, Carlos and Dill, Ken A
Current opinion in structural biology36, 25--31, Elsevier, 2016


2015

Role of water and steric constraints in the kinetics of cavity--ligand unbinding
Tiwary, Pratyush and Mondal, Jagannath and Morrone, Joseph A and Berne, BJ
Proceedings of the National Academy of Sciences 112(39), 12015--12019, National Acad Sciences


2013

How hydrophobic drying forces impact the kinetics of molecular recognition
Mondal, Jagannath and Morrone, Joseph A and Berne, BJ
Proceedings of the National Academy of Sciences 110(33), 13277--13282, National Acad Sciences, 2013


2012

Theory and simulations of quantum glass forming liquids
Markland, Thomas E and Morrone, Joseph A and Miyazaki, Kunimasa and Berne, Bruce J and Reichman, David R and Rabani, Eran
The journal of chemical physics 136(7), 074511, AIP Publishing, 2012

Structure and dynamics of acetonitrile confined in a silica nanopore
Cheng, Liwen and Morrone, Joseph A and Berne, BJ
The Journal of Physical Chemistry C 116(17), 9582--9593, ACS Publications, 2012

Are hydrodynamic interactions important in the kinetics of hydrophobic collapse?
Li, Jingyuan and Morrone, Joseph A and Berne, BJ
The Journal of Physical Chemistry B 116(37), 11537--11544, ACS Publications, 2012

Interplay between hydrodynamics and the free energy surface in the assembly of nanoscale hydrophobes
Morrone, Joseph A and Li, Jingyuan and Berne, Bruce J
The Journal of Physical Chemistry B 116(1), 378--389, ACS Publications, 2012


2011

Correlated tunneling in hydrogen bonds
Lin, Lin and Morrone, Joseph A and Car, Roberto
Journal of Statistical Physics 145(2), 365--384, Springer, 2011

Momentum distribution, vibrational dynamics, and the potential of mean force in ice
Lin, Lin and Morrone, Joseph A and Car, Roberto and Parrinello, Michele
Physical Review B 83(22), 220302, APS, 2011

Efficient multiple time scale molecular dynamics: Using colored noise thermostats to stabilize resonances
Morrone, Joseph A and Markland, Thomas E and Ceriotti, Michele and Berne, BJ
The Journal of chemical physics 134(1), 014103, AIP Publishing, 2011

Quantum fluctuations can promote or inhibit glass formation
Markland, Thomas E and Morrone, Joseph A and Berne, Bruce J and Miyazaki, Kunimasa and Rabani, Eran and Reichman, David R
Nature Physics 7(2), 134--137, Nature Publishing Group, 2011


2010

Molecular dynamics with multiple time scales: how to avoid pitfalls
Morrone, Joseph A and Zhou, Ruhong and Berne, BJ
Journal of chemical theory and computation 6(6), 1798--1804, ACS Publications, 2010

Displaced path integral formulation for the momentum distribution of quantum particles
Lin, Lin and Morrone, Joseph A and Car, Roberto and Parrinello, Michele
Physical review letters 105(11), 110602, APS, 2010


2009

Tunneling and delocalization effects in hydrogen bonded systems: A study in position and momentum space
Morrone, Joseph A and Lin, Lin and Car, Roberto
The Journal of chemical physics 130(20), 204511, AIP Publishing, 2009


2008

Nuclear quantum effects in water
Morrone, Joseph A and Car, Roberto
Physical review letters 101(1), 017801, APS, 2008


2007

Si x C 1- x O 2 alloys: A possible route to stabilize carbon-based silica-like solids?
Aravindh, Assa and Arkundato, Artoto and Barman, Sonali and Baroni, Stefano and Bhargava, BL and Chandrakumar, KRS and Chen, Wei and Cherian, Roby and Dal Corso, Andrea and Datta, Soumendu and others
Solid State Communications 144(7), 273--276, Elsevier, 2007

Proton momentum distribution in water: an open path integral molecular dynamics study
Morrone, Joseph A and Srinivasan, Varadharajan and Sebastiani, Daniel and Car, Roberto
The Journal of chemical physics 126(23), 234504, AIP Publishing, 2007


2006

Ab initio molecular dynamics simulation of the structure and proton transport dynamics of methanol-water solutions
Morrone, Joseph A and Haslinger, Kiryn E and Tuckerman, Mark E
The Journal of Physical Chemistry B 110(8), 3712--3720, ACS Publications, 2006


2004

Long range interactions on wires: A reciprocal space based formalism
Minary, Peter and Morrone, Joseph A and Yarne, Dawn A and Tuckerman, Mark E and Martyna, Glenn J
The Journal of chemical physics 121(23), 11949--11956, AIP Publishing, 2004


2003

A simple quantum mechanical/molecular mechanical (QM/MM) model for methanol
Morrone, Joseph A and Tuckerman, Mark E
Chemical physics letters 370(3), 406--411, Elsevier, 2003


2002

Ab initio molecular dynamics study of proton mobility in liquid methanol
Morrone, Joseph A and Tuckerman, Mark E
The Journal of chemical physics 117(9), 4403--4413, AIP Publishing, 2002