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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

373

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Biological and Medicinal Chemistry

Working Paper

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

572

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Biological and Medicinal Chemistry

Working Paper

Unpicking the Cause of Stereoselectivity in Actinorhodin Ketoreductase Variants with Atomistic Simulations

Stefano Artin Serapian, Marc van der Kamp

Version 1 posted 04 December 2018

684

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Biological and Medicinal Chemistry

Working Paper

Estimating the Directional Flexibility of Proteins from Equilibrium Thermal Fluctuations

SANJOY PAUL, Ravindra Venkatramani

Version 1 posted 12 October 2020

434

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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

763

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Biological and Medicinal Chemistry

Working Paper

Molecular Simulations suggest Vitamins, Retinoids and Steroids as Ligands binding the Free Fatty Acid Pocket of SARS-CoV-2 Spike Protein

Deborah Shoemark, Charlotte Colenso, Christine Toelzer, Kapil Gupta, Richard Sessions, Andrew Davidson, Imre Berger, Christiane Schaffitzel, James Spencer, Adrian Mulholland

Version 1 posted 28 October 2020

720

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Biological and Medicinal Chemistry

Working Paper

Disruption of water networks is the cause of human/mouse species selectivity in urokinase plasminogen activator (uPA) inhibitors derived from hexamethylene amiloride (HMA)

Nehad El Salamouni, Benjamin Buckley, Longguang Jiang, Mingdong Huang, Marie Ranson, Michael Kelso, Haibo Yu

Version 3 posted 04 October 2021

606

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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

573

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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

892

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Physical Chemistry

Working Paper

Assembly of a Patchy Protein into Variable 2D Lattices via Tunable, Multiscale Interactions

Shuai Zhang, Robert Alberstein, James De Yoreo, F. Akif Tezcan

Version 1 posted 23 March 2020

644

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96 results in Molecular dynamics simulations in Keywords: Molecular dynamics simulations

The Ras Dimer Structure

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

Unpicking the Cause of Stereoselectivity in Actinorhodin Ketoreductase Variants with Atomistic Simulations

Estimating the Directional Flexibility of Proteins from Equilibrium Thermal Fluctuations

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

Molecular Simulations suggest Vitamins, Retinoids and Steroids as Ligands binding the Free Fatty Acid Pocket of SARS-CoV-2 Spike Protein

Disruption of water networks is the cause of human/mouse species selectivity in urokinase plasminogen activator (uPA) inhibitors derived from hexamethylene amiloride (HMA)

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

DFT Accurate Interatomic Potential for Molten NaCl from Machine Learning

Assembly of a Patchy Protein into Variable 2D Lattices via Tunable, Multiscale Interactions

96 results in Keywords: Molecular dynamics simulations