Joseph A. Morrone 
contact information
Research Staff Member - Soft Matter Science, Computational Biology CenterThomas J. Watson Research Center, Yorktown Heights, NY USA +1
9149452942
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Professional Associations
Professional Associations: American Chemical Societymore information
More information: Google Scholar | LinkedIn2020
Combining Docking Pose Rank and Structure with Deep Learning Improves Protein-Ligand Binding Mode Prediction over a Baseline Docking Approach
Joseph A. Morrone, Jeffrey K. Weber, Tien Huynh, Heng Luo, Wendy D. Cornell
Journal of Chemical Information and Modeling 60(9), 4170-4179, 2020
Abstract
Joseph A. Morrone, Jeffrey K. Weber, Tien Huynh, Heng Luo, Wendy D. Cornell
Journal of Chemical Information and Modeling 60(9), 4170-4179, 2020
Abstract
2018
Binding Specificity Determines the Cytochrome P450 3A4 Mediated Enantioselective Metabolism of Metconazole
Shulin Zhuang, Leili Zhang, Tingjie Zhan, Liping Lu, Lu Zhao, Haifei Wang, Joseph A. Morrone, Weiping Liu, Ruhong Zhou
Journal of Physical Chemistry B 122(3), 1176-1184, 2018
Abstract
Shulin Zhuang, Leili Zhang, Tingjie Zhan, Liping Lu, Lu Zhao, Haifei Wang, Joseph A. Morrone, Weiping Liu, Ruhong Zhou
Journal of Physical Chemistry B 122(3), 1176-1184, 2018
Abstract
2017
Thickness dependent semiconductor-to-metal transition of two-dimensional polyaniline with unique work functions
Weifeng Li, Xing Dai, Joseph Morrone, Gang Zhang, Ruhong Zhou
Nanoscale 9(33), 12025-12031, 2017
Abstract
Weifeng Li, Xing Dai, Joseph Morrone, Gang Zhang, Ruhong Zhou
Nanoscale 9(33), 12025-12031, 2017
Abstract
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Morrone, Joseph A and Tuckerman, Mark E
The Journal of chemical physics 117(9), 4403--4413, AIP Publishing, 2002