Joseph A. Morrone

发表

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

Heng Luo, Tien Huynh, Wendy D. Cornell, 2020, 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.

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..

Quantum fluctuations can promote or inhibit glass formation

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

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.

Towards quantum-enabled cell-centric therapeutics

Tanvi P. Gujarati, Joseph A. Morrone, S. Basu, 2023, 2307.05734.

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.

Nuclear quantum effects in water.

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

Theory and simulations of quantum glass forming liquids.

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

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..

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.

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

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

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

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

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.

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..

Towards quantum-enabled cell-centric therapeutics

Tanvi P. Gujarati, Joseph A. Morrone, S. Basu, 2023, 2307.05734.

Momentum distribution, vibrational dynamics and the potential of mean force in ice

Joseph A. Morrone, M. Parrinello, R. Car, 2011, 1102.0804.

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.

Ab initio molecular dynamics study of proton mobility in liquid methanol

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

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.

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.

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.

Blind protein structure prediction using accelerated free-energy simulations

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

Self-focusing virtual screening with active design space pruning

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

Structure and Dynamics of Acetonitrile Confined in a Silica Nanopore

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

Correlated Tunneling in Hydrogen Bonds

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

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.

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.

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

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

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

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

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.

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

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

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.

A Dissertation on the Nature and Character of the Chinese System of Writing, in a Letter to John Vaughan, Esq.

Joseph A. Morrone, Peter Stephen Du Ponceau, M. Palun, 2007 .