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Beyond KRAS(G12C): biochemical and computational characterization of sotorasib and adagrasib binding specificity and the critical role of H95 and Y96

Randa Mahran, Jonas N. Kapp, Salla Valtonen, Allison Champagne, Jinying Ning, William Gillette, Andrew G. Stephen, Feng Hao, Andreas Plückthun, Harri Härmä, Tatu Pantsar, Kari Kopra

Version 1 posted 08 May 2024

451

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Chemical Engineering and Industrial Chemistry

Working Paper

Influence of Molecular Hydrogen on Bulk and Interfacial Properties of Three Imidazolium-Based Ionic Liquids by Experiments and Molecular Dynamics Simulations

Ziwen Zhai, György Hantal, Arsha Cherian, Alexander Bergen, Junyu Chu, Christian R. Wick, Karsten Meyer, Ana-Suncana Smith, Thomas M. Koller

Version 1 posted 04 April 2024

142

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Physical Chemistry

Working Paper

Photoswitchable arylazopyrazoles surfactants at the water-air interface: a microscopic perspective

Gökberk Özcelik, David Bienek, Michael Hardt, Dana Glikman, Björn Braunschweig, Andreas Heuer

Version 1 posted 08 April 2024

175

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Theoretical and Computational Chemistry

Working Paper

Extended Peptide Basis Set for Variational Markov Models: Secondary Structure, Orthonormality, and Undersampled Transitions

Louis Martini, Bettina Keller

Version 1 posted 02 November 2018

673

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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

618

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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

398

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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

833

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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

972

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Theoretical and Computational Chemistry

Working Paper

Predicting Chemical Reaction Equilibrium in Dilute Solutions by Atomistic Simulation: Application to CO2 Reactive Absorption in Aqueous Primary Alkanolamine Solutions

Javad Noroozi, William Smith

Version 1 posted 17 July 2020

735

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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

504

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109 results in Molecular dynamics simulations in Keywords: Molecular dynamics simulations

Beyond KRAS(G12C): biochemical and computational characterization of sotorasib and adagrasib binding specificity and the critical role of H95 and Y96

Influence of Molecular Hydrogen on Bulk and Interfacial Properties of Three Imidazolium-Based Ionic Liquids by Experiments and Molecular Dynamics Simulations

Photoswitchable arylazopyrazoles surfactants at the water-air interface: a microscopic perspective

Extended Peptide Basis Set for Variational Markov Models: Secondary Structure, Orthonormality, and Undersampled Transitions

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

The Ras Dimer Structure

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

DFT Accurate Interatomic Potential for Molten NaCl from Machine Learning

Predicting Chemical Reaction Equilibrium in Dilute Solutions by Atomistic Simulation: Application to CO2 Reactive Absorption in Aqueous Primary Alkanolamine Solutions

Estimating the Directional Flexibility of Proteins from Equilibrium Thermal Fluctuations

109 results in Keywords: Molecular dynamics simulations