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Theoretical and Computational Chemistry

Working Paper

Improved Sampling in Ab Initio-Based Free Energy Calculations of Amino Acids at Solid-Liquid Interfaces: A Tight-Binding Assessment on TiO2 Anatase (101)

Lorenzo Agosta, Erik G. Brandt, Alexander Lyubartsev

Version 2 posted 07 June 2019

798

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Theoretical and Computational Chemistry

Working Paper

Modelling Flexible Protein-Ligand Binding in p38α MAP Kinase using the QUBE Force Field

Joshua Horton, Alice Allen, Daniel Cole

Version 1 posted 11 October 2019

477

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Biological and Medicinal Chemistry

Working Paper

Interfacial Choline-Aromatic Cation-Pi Interactions Can Contribute as Much to Peripheral Protein Affinity for Membranes as Aromatics Inserted Below the Phosphates

Qaiser Waheed, Hanif M. Khan, Tao He, Mary Roberts, Anne Gershenson, Nathalie Reuter

Version 1 posted 05 June 2019

416

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Theoretical and Computational Chemistry

Working Paper

Central role of entropy in thermodynamics

Mohsen Farshad

Version 1 posted 08 December 2022

180

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Theoretical and Computational Chemistry

Working Paper

Alchemical Absolute Protein-Ligand Binding Free Energies for Drug Design

Yuriy Khalak, Gary Tresadern, Matteo Aldeghi, Hannah Magdalena Baumann, David L. Mobley, Bert L. de Groot, Vytautas Gapsys

Version 2 posted 27 September 2021

1,320

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Theoretical and Computational Chemistry

Working Paper

Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics

Paolo Raiteri, Alicia Schuitemaker, Julian Gale

Version 2 posted 02 April 2020

914

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Physical Chemistry

Working Paper

Theoretical Study of Stability, Structure, and Optical Spectra of Ultra-Small Silver Clusters Using Density Functional Theory

Mohsen Farshad, Duwage Perera, jayendran Rasaiah

Version 1 posted 24 November 2020

425

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Biological and Medicinal Chemistry

Working Paper

pyCHARMM: Embedding CHARMM Functionality in a Python Framework

Joshua Buckner, Xiaorong Liu, Arghya Chakravorty, Yujin Wu, Luis Cervantes, Thanh Lai, Charles Brooks

Version 2 posted 30 March 2023

1,124

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Theoretical and Computational Chemistry

Working Paper

Atomistic Origins of Biomass Recalcitrance in Organosolv Pretreatment

Daipayan Sarkar, Ian Santiago, Josh Vermaas

Version 1 posted 23 September 2022

164

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Theoretical and Computational Chemistry

Working Paper

WaterKit: thermodynamic profiling of protein hydration sites

Jerome Eberhardt, Stefano Forli

Version 1 posted 01 November 2022

291

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Refine Search

53 results in Free Energy in Keywords: Free Energy

Improved Sampling in Ab Initio-Based Free Energy Calculations of Amino Acids at Solid-Liquid Interfaces: A Tight-Binding Assessment on TiO2 Anatase (101)

Modelling Flexible Protein-Ligand Binding in p38α MAP Kinase using the QUBE Force Field

Interfacial Choline-Aromatic Cation-Pi Interactions Can Contribute as Much to Peripheral Protein Affinity for Membranes as Aromatics Inserted Below the Phosphates

Central role of entropy in thermodynamics

Alchemical Absolute Protein-Ligand Binding Free Energies for Drug Design

Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics

Theoretical Study of Stability, Structure, and Optical Spectra of Ultra-Small Silver Clusters Using Density Functional Theory

pyCHARMM: Embedding CHARMM Functionality in a Python Framework

Atomistic Origins of Biomass Recalcitrance in Organosolv Pretreatment

WaterKit: thermodynamic profiling of protein hydration sites

53 results in Keywords: Free Energy