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6 results in Keywords: AMBER Force Field

Biological and Medicinal Chemistry

Working Paper

Data for Molecular Dynamics Simulations of Escherichia Coli Cytochrome Bd Oxidase with the Amber Force Field

Surl-Hee Ahn, Christian Seitz, Vinicius Cruzeiro, James McCammon, Andreas Goetz

Version 1 posted 28 April 2021

489

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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

Thermodynamic Insights of Base Flipping in TNA Duplex: Force Fields, Salt Concentrations, and Free Energy Simulation Methods

Zhaoxi Sun, John Z. H. Zhang

Version 1 posted 02 January 2020

655

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Citations

Theoretical and Computational Chemistry

Working Paper

Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab initio Calculations

Javad Noroozi, William Smith

Version 1 posted 06 December 2019

2,125

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Theoretical and Computational Chemistry

Working Paper

Molecular Dynamics-Assisted Interaction of Vanadium Complex-AMPK: from the force field development to biological application for Alzheimer's treatment

Camila Assis Tavares, Taináh Martins Resende Santos, Elaine Fontes Ferreira da Cunha, Teodorico de Castro Ramalho

Version 1 posted 22 December 2022

171

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Theoretical and Computational Chemistry

Working Paper

Evaluation of autophagy inhibition to combat cancer: (vanadium complex)–protein interactions, parameterization, and validation of a new force field

Taináh Santos, Camila Tavares, Ander Pereira, Elaine Cunha, Teodorico Ramalho

Version 1 posted 27 March 2023

100

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6 results in AMBER Force Field in Keywords: AMBER Force Field

Data for Molecular Dynamics Simulations of Escherichia Coli Cytochrome Bd Oxidase with the Amber Force Field

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

Thermodynamic Insights of Base Flipping in TNA Duplex: Force Fields, Salt Concentrations, and Free Energy Simulation Methods

Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab initio Calculations

Molecular Dynamics-Assisted Interaction of Vanadium Complex-AMPK: from the force field development to biological application for Alzheimer's treatment

Evaluation of autophagy inhibition to combat cancer: (vanadium complex)–protein interactions, parameterization, and validation of a new force field

6 results in Keywords: AMBER Force Field