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Biological and Medicinal 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

120

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Theoretical and Computational Chemistry

Working Paper

Resolving coupled pH titrations using alchemical free energy calculations

Carter J. Wilson, Bert L. de Groot, Vytautas Gapsys

Version 3 posted 07 November 2023

431

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Physical Chemistry

Working Paper

Ab Initio Metadynamics Calculations of Dimethylamine for Probing pKb Variations in Bulk vs. Surface Environments

Sohag Biswas, Hyuna Kwon, Kelley Barsanti, Nanna Myllys, James N. Smith, Bryan Wong

Version 2 posted 03 November 2020

643

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Physical Chemistry

Working Paper

Protein Denaturation Zero Entropy Temperature, and the Structure of Water Around Hydrophobic and Amphiphilic Solutes

kazimieras Tamoliūnas, Nuno Galamba

Version 2 posted 26 August 2020

630

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Theoretical and Computational Chemistry

Working Paper

A Simple Method for Including Polarization Effects in Solvation Free Energy Calculations When Using Fixed-Charge Force Fields: Alchemically Polarized Charges.

Braden Kelly, William Smith

Version 2 posted 11 June 2020

722

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Theoretical and Computational Chemistry

Working Paper

Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free Energy Calculations

Lauren Nelson, Sofia Bariami, Chris Ringrose, Joshua Horton, Vadiraj Kurdekar, Antonia Mey, Julien Michel, Daniel Cole

Version 2 posted 19 April 2021

888

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Theoretical and Computational Chemistry

Working Paper

Computational study of electron transport in [FeFe] hydrogenase enzymes

Rakesh Puthenkalathil, Bernd Ensing

Version 1 posted 10 August 2021

306

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Physical Chemistry

Working Paper

Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid QM-MM Simulations

Paul Clabaut, Benjamin Schweitzer, Andreas Goetz, Carine Michel, Stephan Steinmann

Version 2 posted 03 September 2020

881

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Biological and Medicinal Chemistry

Working Paper

Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies

Junjie Zou, Zhipeng Li, Shuai Liu, Chunwang Peng, Dong Fang, Xiao Wan, Zhixiong Lin, Tai-Sung Lee, Daniel Raleigh, Mingjun Yang, Carlos Simmerling

Version 1 posted 04 March 2021

495

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1

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Theoretical and Computational Chemistry

Working Paper

QM/MM study of proton transport process in [FeFe] hydrogenase enzyme

Rakesh Puthenkalathil, Bernd Ensing

Version 1 posted 16 August 2021

324

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Refine Search

45 results in Free energy calculations in Keywords: Free energy calculations

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

Resolving coupled pH titrations using alchemical free energy calculations

Ab Initio Metadynamics Calculations of Dimethylamine for Probing pKb Variations in Bulk vs. Surface Environments

Protein Denaturation Zero Entropy Temperature, and the Structure of Water Around Hydrophobic and Amphiphilic Solutes

A Simple Method for Including Polarization Effects in Solvation Free Energy Calculations When Using Fixed-Charge Force Fields: Alchemically Polarized Charges.

Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free Energy Calculations

Computational study of electron transport in [FeFe] hydrogenase enzymes

Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid QM-MM Simulations

Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies

QM/MM study of proton transport process in [FeFe] hydrogenase enzyme

45 results in Keywords: Free energy calculations