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6 results in Keywords: AMBER Force Field

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

129

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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

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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

643

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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

624

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Citations

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

462

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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

2,102

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

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

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

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

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

6 results in Keywords: AMBER Force Field