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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

391

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Chemistry

Working Paper

Wetting Properties of the CO2–Water–Calcite System via Molecular Simulations: Shape and Size Effects

Alessandro Silvestri, Evren Ataman, Akin Budi, Susan Stipp, Julian D Gale, Paolo Raiteri

Version 1 posted 13 September 2019

705

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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

669

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Chemistry

Working Paper

a coarse-grained molecular dynamics description of docetaxel-conjugate release from plga matrices

Martina Pannuzzo, Alessia Felici, Paolo Decuzzi

Version 1 posted 19 July 2022

155

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Chemistry

Working Paper

Probing the dynamical interaction of the para-sulfonato-calix[4]arene with an antifungal protein

Alessio Bartocci, Elise Dumont

Version 1 posted 15 March 2023

97

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Chemistry

Working Paper

Unravel the tangle: atomistic insight into ultrahigh curcumin-loaded poly(2-oxazoline) and poly(2-oxazine)-based micelles

Josef Kehrein, Ekinsu Gürsöz, Robert Luxenhofer, Alex Bunker

Version 1 posted 04 January 2023

260

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Chemistry

Working Paper

Towards an Understanding of Ligand Induced Functional Conformational Changes of MexB Efflux Transporter

Khondaker Miraz Rahman, Shirin Jamshidi, J Mark Sutton, Sara Jambarsang

Version 1 posted 10 March 2021

245

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Chemistry

Working Paper

Self-Diffusion Coefficients of Methane/n-Hexane Mixtures at High Pressures: An Evaluation of the Finite-Size Effect and a Comparison of Force Fields

Thiago José Pinheiro dos Santos, Charlles Abreu, Bruno Horta, Frederico W. Tavares

Version 1 posted 14 August 2019

743

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Chemistry

Working Paper

Enhancing Paraoxon Binding to Organophosphorus Hydrolase Active Site

Léa El Khoury, David Mobley, Dongmei Ye, Susan Rempe

Version 1 posted 15 February 2021

197

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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

667

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88 results in Molecular Dynamics Simulations in Keywords: Molecular Dynamics Simulations

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

Wetting Properties of the CO2–Water–Calcite System via Molecular Simulations: Shape and Size Effects

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

a coarse-grained molecular dynamics description of docetaxel-conjugate release from plga matrices

Probing the dynamical interaction of the para-sulfonato-calix[4]arene with an antifungal protein

Unravel the tangle: atomistic insight into ultrahigh curcumin-loaded poly(2-oxazoline) and poly(2-oxazine)-based micelles

Towards an Understanding of Ligand Induced Functional Conformational Changes of MexB Efflux Transporter

Self-Diffusion Coefficients of Methane/n-Hexane Mixtures at High Pressures: An Evaluation of the Finite-Size Effect and a Comparison of Force Fields

Enhancing Paraoxon Binding to Organophosphorus Hydrolase Active Site

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

88 results in Keywords: Molecular Dynamics Simulations