Joseph A Morrone

发表

Blind protein structure prediction using accelerated free-energy simulations

Alberto Perez, Ken A Dill, Justin L MacCallum, 2016, Science Advances.

Molecular Dynamics with Multiple Time Scales: How to Avoid Pitfalls.

Ruhong Zhou, Joseph A Morrone, Joseph A. Morrone, 2010, Journal of chemical theory and computation.

Advances in free-energy-based simulations of protein folding and ligand binding.

Joseph A Morrone, Joseph A. Morrone, K. Dill, 2016, Current opinion in structural biology.

Ab initio molecular dynamics simulation of the structure and proton transport dynamics of methanol-water solutions.

Joseph A Morrone, M. Tuckerman, Kiryn Haslinger, 2006, The journal of physical chemistry. B.

Efficient multiple time scale molecular dynamics: Using colored noise thermostats to stabilize resonances.

Michele Ceriotti, Joseph A Morrone, Thomas E. Markland, 2010, The Journal of chemical physics.

Nuclear quantum effects in water.

Roberto Car, Joseph A Morrone, Joseph A. Morrone, 2008, Physical review letters.

Computed Binding of Peptides to Proteins with MELD-Accelerated Molecular Dynamics.

Ken A Dill, Joseph A Morrone, Joseph A. Morrone, 2017, Journal of chemical theory and computation.

Interplay between hydrodynamics and the free energy surface in the assembly of nanoscale hydrophobes.

Joseph A Morrone, Jingyuan Li, B J Berne, 2012, The journal of physical chemistry. B.

Long range interactions on wires: a reciprocal space based formalism.

Joseph A Morrone, Mark E Tuckerman, Glenn J Martyna, 2004, The Journal of chemical physics.

Role of water and steric constraints in the kinetics of cavity–ligand unbinding

Pratyush Tiwary, Joseph A Morrone, Jagannath Mondal, 2015, Proceedings of the National Academy of Sciences.

Displaced path integral formulation for the momentum distribution of quantum particles.

Michele Parrinello, Roberto Car, Joseph A Morrone, 2010, Physical review letters.

Molecular Simulations Identify Binding Poses and Approximate Affinities of Stapled α-Helical Peptides to MDM2 and MDMX.

Ken A Dill, Joseph A Morrone, M Katharine Holloway, 2017, Journal of chemical theory and computation.

Self-focusing virtual screening with active design space pruning

Edward O. Pyzer-Knapp, David E. Graff, Connor W. Coley, 2022, J. Chem. Inf. Model..

Tunneling and delocalization effects in hydrogen bonded systems: a study in position and momentum space.

Joseph A Morrone, Joseph A. Morrone, R. Car, 2009, The Journal of chemical physics.

Binding Specificity Determines the Cytochrome P450 3A4 Mediated Enantioselective Metabolism of Metconazole.

Joseph A Morrone, R. Zhou, Shulin Zhuang, 2018, The journal of physical chemistry. B.

Structure and Dynamics of Acetonitrile Confined in a Silica Nanopore

Joseph A Morrone, Joseph A. Morrone, B. Berne, 2012 .

Simplified, interpretable graph convolutional neural networks for small molecule activity prediction

Joseph A Morrone, Joseph A. Morrone, W. Cornell, 2021, Journal of Computer-Aided Molecular Design.

Interplay between hydrodynamics and the free energy surface in the assembly of nanoscale hydrophobes.

Joseph A Morrone, Joseph A. Morrone, B. Berne, 2011, The journal of physical chemistry. B.

Roughness of Molecular Property Landscapes and Its Impact on Modellability

Edward O. Pyzer-Knapp, David E. Graff, Connor W. Coley, 2022, J. Chem. Inf. Model..

Structure and Dynamics of Acetonitrile Con fi ned in a Silica Nanopore

Joseph A Morrone, B. Berne, Liwen Cheng, 2012 .

Ab initio molecular dynamics study of proton mobility in liquid methanol

Joseph A Morrone, Joseph A. Morrone, M. Tuckerman, 2002 .

Quantum fluctuations can promote or inhibit glass formation

David R. Reichman, Joseph A Morrone, Kunimasa Miyazaki, 2010, 1011.0015.

Theory and simulations of quantum glass forming liquids.

Joseph A Morrone, Joseph A. Morrone, B. Berne, 2011, The Journal of chemical physics.

Thickness dependent semiconductor-to-metal transition of two-dimensional polyaniline with unique work functions.

Joseph A Morrone, Joseph A. Morrone, R. Zhou, 2017, Nanoscale.

Combining Docking Pose Rank and Structure with Deep Learning Improves Protein-Ligand Binding Mode Prediction over a Baseline Docking Approach

Joseph A Morrone, Joseph A. Morrone, T. Huynh, 2019, J. Chem. Inf. Model..

How hydrophobic drying forces impact the kinetics of molecular recognition

Joseph A Morrone, Jagannath Mondal, Joseph A. Morrone, 2013, Proceedings of the National Academy of Sciences.

In-Pocket 3D Graphs Enhance Ligand-Target Compatibility in Generative Small-Molecule Creation

Joseph A Morrone, Joseph A. Morrone, T. Huynh, 2022, ArXiv.

Correlated Tunneling in Hydrogen Bonds

Joseph A Morrone, Joseph A. Morrone, R. Car, 2011 .

Proton momentum distribution in water: an open path integral molecular dynamics study.

Joseph A Morrone, Joseph A. Morrone, R. Car, 2007, The Journal of chemical physics.

Analysis of training and seed bias in small molecules generated with a conditional graph-based variational autoencoder - Insights for practical AI-driven molecule generation pdf

Joseph A Morrone, Wendy D. Cornell, Joseph A. Morrone, 2021, J. Chem. Inf. Model..

Accelerating physical simulations of proteins by leveraging external knowledge

Ken A. Dill, Joseph A Morrone, Alberto Perez, 2017, Wiley interdisciplinary reviews. Computational molecular science.

SixC1−xO2 alloys: A possible route to stabilize carbon-based silica-like solids?

Govind, Stefano de Gironcoli, Joseph A Morrone, 2007 .

O 2 alloys : A possible route to stabilize carbon-based silica-like solids ?

Stefano de Gironcoli, Joseph A Morrone, Jun Hee Lee, 2007 .