How hydrophobic drying forces impact the kinetics of molecular recognition
Mondal, Jagannath, Morrone, Joseph A., Berne, B. J.
Published in Proceedings of the National Academy of Sciences - PNAS (13.08.2013)
Published in Proceedings of the National Academy of Sciences - PNAS (13.08.2013)
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Journal Article
Interplay between Hydrodynamics and the Free Energy Surface in the Assembly of Nanoscale Hydrophobes
Morrone, Joseph A, Li, Jingyuan, Berne, B. J
Published in The journal of physical chemistry. B (12.01.2012)
Published in The journal of physical chemistry. B (12.01.2012)
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Journal Article
Quantum fluctuations can promote or inhibit glass formation
Rabani, Eran, Berne, Bruce J, Markland, Thomas E, Morrone, Joseph A, Reichman, David R, Miyazaki, Kunimasa
Published in Nature physics (01.02.2011)
Published in Nature physics (01.02.2011)
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Journal Article
Theory and simulations of quantum glass forming liquids
Markland, Thomas E, Morrone, Joseph A, Miyazaki, Kunimasa, Berne, B J, Reichman, David R, Rabani, Eran
Published in The Journal of chemical physics (21.02.2012)
Published in The Journal of chemical physics (21.02.2012)
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Journal Article
Advances in free-energy-based simulations of protein folding and ligand binding
Perez, Alberto, Morrone, Joseph A, Simmerling, Carlos, Dill, Ken A
Published in Current opinion in structural biology (01.02.2016)
Published in Current opinion in structural biology (01.02.2016)
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Journal Article
Combining Docking Pose Rank and Structure with Deep Learning Improves Protein–Ligand Binding Mode Prediction over a Baseline Docking Approach
Morrone, Joseph A, Weber, Jeffrey K, Huynh, Tien, Luo, Heng, Cornell, Wendy D
Published in Journal of chemical information and modeling (28.09.2020)
Published in Journal of chemical information and modeling (28.09.2020)
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Journal Article
Computed Binding of Peptides to Proteins with MELD-Accelerated Molecular Dynamics
Morrone, Joseph A, Perez, Alberto, MacCallum, Justin, Dill, Ken A
Published in Journal of chemical theory and computation (14.02.2017)
Published in Journal of chemical theory and computation (14.02.2017)
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Journal Article
Roughness of Molecular Property Landscapes and Its Impact on Modellability
Aldeghi, Matteo, Graff, David E., Frey, Nathan, Morrone, Joseph A., Pyzer-Knapp, Edward O., Jordan, Kirk E., Coley, Connor W.
Published in Journal of chemical information and modeling (10.10.2022)
Published in Journal of chemical information and modeling (10.10.2022)
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Journal Article
Binding Specificity Determines the Cytochrome P450 3A4 Mediated Enantioselective Metabolism of Metconazole
Zhuang, Shulin, Zhang, Leili, Zhan, Tingjie, Lu, Liping, Zhao, Lu, Wang, Haifei, Morrone, Joseph A, Liu, Weiping, Zhou, Ruhong
Published in The journal of physical chemistry. B (25.01.2018)
Published in The journal of physical chemistry. B (25.01.2018)
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Journal Article
Analysis of Training and Seed Bias in Small Molecules Generated with a Conditional Graph-Based Variational AutoencoderInsights for Practical AI-Driven Molecule Generation
Kang, Seung-gu, Morrone, Joseph A, Weber, Jeffrey K, Cornell, Wendy D
Published in Journal of chemical information and modeling (28.02.2022)
Published in Journal of chemical information and modeling (28.02.2022)
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Journal Article
Simplified, interpretable graph convolutional neural networks for small molecule activity prediction
Weber, Jeffrey K., Morrone, Joseph A., Bagchi, Sugato, Pabon, Jan D. Estrada, Kang, Seung-gu, Zhang, Leili, Cornell, Wendy D.
Published in Journal of computer-aided molecular design (01.05.2022)
Published in Journal of computer-aided molecular design (01.05.2022)
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Journal Article
Displaced path integral formulation for the momentum distribution of quantum particles
Lin, Lin, Morrone, Joseph A, Car, Roberto, Parrinello, Michele
Published in Physical review letters (10.09.2010)
Published in Physical review letters (10.09.2010)
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Journal Article
Structure and Dynamics of Acetonitrile Confined in a Silica Nanopore
Cheng, Liwen, Morrone, Joseph A, Berne, B. J
Published in Journal of physical chemistry. C (03.05.2012)
Published in Journal of physical chemistry. C (03.05.2012)
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Journal Article