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Structural Basis for Selectivity in Flavin-Dependent Monooxygenase-Catalyzed Oxidative Dearomatization

Attabey Rodríguez Benítez, Sara Tweedy, Summer A. Baker Dockrey, April L. Lukowski, Troy Wymore, Dheeraj Khare, Charles L. Brooks III, Janet L. Smith, Alison Narayan

Version 1 posted 06 November 2018

607

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Theoretical and Computational Chemistry

Working Paper

In silico Insights on the Allosteric Modulation of the µ-Opioid Receptor and G protein Complex in the Presence of Agonist Ligand BU72 and Potential Positive Allosteric Modulator BMS-986121

Mac Kevin Braza, Ricky Nellas

Version 1 posted 11 June 2020

802

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Theoretical and Computational Chemistry

Working Paper

Combining Virtual Reality Visualization with Ensemble Molecular Dynamics to Study Complex Protein Conformational Changes

Jordi Juárez-Jiménez, Philip Tew, Michael o'connor, Salome Llabres, Rebecca Sage, David Glowacki, Julien Michel

Version 3 posted 07 October 2020

1,124

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Theoretical and Computational Chemistry

Working Paper

Targeting Allosteric Pockets of SARS-CoV-2 Main Protease Mpro

Zahoor Ahmad Bhat, Dheeraj Chitara, Jawed Iqbal1, Sanjeev. B.S., Arumugam Madhumalar

Version 2 posted 26 August 2020

1,084

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1

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Nanoscience

Working Paper

Martini Coarse-Grained Nitrogen Gas Model for Lipid Nanobubble Simulations

Xubo Lin, Fujia Tian, Siewert-Jan Marrink

Version 2 posted 24 March 2021

889

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1

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Theoretical and Computational Chemistry

Working Paper

Development of Charge-Augmented Three-Point Water Model (CAIPi3P) for Accurate Simulations of Intrinsically Disordered Proteins

Joao Victor de Souza Cunha, Francesc Sabanes Zariquiey, Agnieszka K. Bronowska

Version 1 posted 13 February 2019

680

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Theoretical and Computational Chemistry

Working Paper

Molecular Environment Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems

Duvan Gonzalez, Luis Macaya, Esteban Vöhringer-Martinez

Version 2 posted 30 August 2021

820

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Theoretical and Computational Chemistry

Working Paper

Enhancing Water Sampling of Buried Binding Sites Using Nonequilibrium Candidate Monte Carlo

Teresa Danielle Bergazin, Ido Ben-Shalom, Nathan M. Lim, Samuel C. Gill, Michael K. Gilson, David Mobley

Version 1 posted 25 June 2020

607

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Biological and Medicinal Chemistry

Working Paper

The Ras Dimer Structure

Till Rudack, Christian Teuber, Marvin Scherlo, Jörn Güldenhaupt, Jonas Schartner, Mathias Lübben, Johann P. Klare, Klaus Gerwert, Carsten Kötting

Version 1 posted 17 February 2021

394

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Physical Chemistry

Working Paper

DFT Accurate Interatomic Potential for Molten NaCl from Machine Learning

Samuel Tovey, Anand Narayanan Krishnamoorthy, ganesh sivaraman, Jicheng Guo, Chris Benmore, Andreas Heuer, Christian Holm

Version 1 posted 22 May 2020

961

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106 results in molecular dynamics simulations in Keywords: molecular dynamics simulations

Structural Basis for Selectivity in Flavin-Dependent Monooxygenase-Catalyzed Oxidative Dearomatization

In silico Insights on the Allosteric Modulation of the µ-Opioid Receptor and G protein Complex in the Presence of Agonist Ligand BU72 and Potential Positive Allosteric Modulator BMS-986121

Combining Virtual Reality Visualization with Ensemble Molecular Dynamics to Study Complex Protein Conformational Changes

Targeting Allosteric Pockets of SARS-CoV-2 Main Protease Mpro

Martini Coarse-Grained Nitrogen Gas Model for Lipid Nanobubble Simulations

Development of Charge-Augmented Three-Point Water Model (CAIPi3P) for Accurate Simulations of Intrinsically Disordered Proteins

Molecular Environment Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems

Enhancing Water Sampling of Buried Binding Sites Using Nonequilibrium Candidate Monte Carlo

The Ras Dimer Structure

DFT Accurate Interatomic Potential for Molten NaCl from Machine Learning

106 results in Keywords: molecular dynamics simulations