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7 results in Keywords: Residence Time

Theoretical and Computational Chemistry

Working Paper

Quantitative Ranking of Ligand Binding Kinetics with a Multiscale Milestoning Simulation Approach

Benjamin R. Jagger, Christoper T. Lee, Rommie Amaro

Version 1 posted 02 July 2018

685

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Biological and Medicinal Chemistry

Working Paper

Comprehensive Survey of CDK Inhibitor Selectivity in Live Cells with Energy Transfer Probes

Carrow Wells, Jim Vasta, Cesear R. Corona, Jennifer Wilkinson, Chad A. Zimprich, Morgan R. Ingold, Julie E. Pickett, David Drewry, Kathryn Maria Pugh, Kilian Huber, Mei Cong, Poncho Meisenheimer, Timothy M. Willson, Matthew B. Robers

Version 1 posted 23 December 2019

1,295

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Theoretical and Computational Chemistry

Working Paper

Contact Map Fingerprints of Protein-Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics

Marc Bianciotto, Paraskevi Gkeka, Daria B. Kokh, Rebecca Wade, Minoux Hervé

Version 2 posted 26 August 2021

898

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Biological and Medicinal Chemistry

Working Paper

Novel Pyrazolo[3,4-c]pyridine Antagonists with Nanomolar affinity for A1 / A3 Adenosine Receptors: Binding Kinetics and Exploration of their Binding Profile Using Mutagenesis Experiments, MD simulations and TI/MD calculations

Margarita Stampelou, Anna Suchankova, Efpraxia Tzortzini, Lakshiv Dhingra, Kerry Barkan, Nikolaos Lougiakis, Panagiotis Marakos, Nikole Pouli, Graham Ladds, Antonios Kolocouris

Version 4 posted 24 November 2021

513

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Theoretical and Computational Chemistry

Working Paper

Understanding the differences of Danusertib’s Residence Time in Aurora Kinases A/B: Dissociation Paths and Key Residues Identified Using Conventional and Enhanced Molecular Dynamics Simulations.

Felipe Bravo-Moraga, Mauricio Bedoya Tabares, Ariela Vergara-Jaque, Jans Alzate-Morales

Version 1 posted 11 May 2022

271

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Theoretical and Computational Chemistry

Working Paper

Towards automated physics-based absolute drug residence time predictions

Zachary Smith, Davide Branduardi, Dmitry Lupyan, Giulia D'Arrigo, Pratyush Tiwary, Lingle Wang, Goran Krilov

Version 1 posted 13 February 2025

1,649

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Theoretical and Computational Chemistry

Working Paper

Micro-Solvation of Propofol in Propylene Glycol-Water Binary Mixtures: Molecular Dynamics Simulation Studies

ANUPAMA SHARMA, Vishal Kumar, Sudip Chakraborty

Version 1 posted 03 November 2023

206

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7 results in Residence Time in Keywords: Residence Time

Quantitative Ranking of Ligand Binding Kinetics with a Multiscale Milestoning Simulation Approach

Comprehensive Survey of CDK Inhibitor Selectivity in Live Cells with Energy Transfer Probes

Contact Map Fingerprints of Protein-Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics

Novel Pyrazolo[3,4-c]pyridine Antagonists with Nanomolar affinity for A1 / A3 Adenosine Receptors: Binding Kinetics and Exploration of their Binding Profile Using Mutagenesis Experiments, MD simulations and TI/MD calculations

Understanding the differences of Danusertib’s Residence Time in Aurora Kinases A/B: Dissociation Paths and Key Residues Identified Using Conventional and Enhanced Molecular Dynamics Simulations.

Towards automated physics-based absolute drug residence time predictions

Micro-Solvation of Propofol in Propylene Glycol-Water Binary Mixtures: Molecular Dynamics Simulation Studies

7 results in Keywords: Residence Time