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Theoretical and Computational Chemistry

Working Paper

Predictions of the poses and affinity of a ligand over the entire surface of a NEET protein: the case of human mitoNEET

Ke Zuo, Riccardo Capelli, Giulia Rossetti, Rachel Nechushtai, Paolo Carloni

Version 1 posted 10 October 2022

134

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Theoretical and Computational Chemistry

Working Paper

Metadynamics simulations with Bohmian-style bias potential

Denis Tikhonov

Version 2 posted 06 April 2023

233

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Theoretical and Computational Chemistry

Working Paper

Dyad orientation-dependent regulation of SARS-CoV 2 protease: towards informed structure-based drug discovery

Khaled Abdel-Maksoud, Mohamed Ali al-Badri, Christian Lorenz, Jonathan Essex

Version 1 posted 16 November 2022

109

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Theoretical and Computational Chemistry

Working Paper

Calculation of Absolute Molecular Entropies and Heat Capacities Made Simple

Philipp Pracht, Stefan Grimme

Version 1 posted 25 January 2021

1,029

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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

A General Picture of Cucurbit[8]uril Host-Guest Binding

Zhaoxi Sun, Zhe Huai, Qiaole He, Zhirong Liu

Version 1 posted 20 July 2021

498

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Theoretical and Computational Chemistry

Working Paper

Molecular Dynamics Simulations of Two-Step Process Enable Room-Temperature Synthesis of α-FAPbI3

Paramvir Ahlawat, Haizhou Lu, Amita Ummadisingu, Haiyang Niu, Michele Invernizzi, Shaik M. Zakeeruddin, Anders Hagfeldt, Michael Grätzel, Ursula Rothlisberger, Michele Parrinello

Version 1 posted 14 October 2020

1,322

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Physical Chemistry

Working Paper

Reconstructing Reactivity in Dynamic Host-Guest Systems at Atomistic Resolution: Amide Hydrolysis Under Confinement in the Cavity of a Coordination Cage

Massimo Delle Piane, Luca Pesce, Matteo Cioni, G. M. Pavan

Version 1 posted 25 March 2022

248

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Theoretical and Computational Chemistry

Working Paper

GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems

Anshuman Kumar, Pablo Arantes, Aakash Saha, Giulia Palermo, Bryan Wong

Version 1 posted 24 January 2023

140

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1

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Physical Chemistry

Working Paper

On the Role of Solvent in the Formation of Vacancies on Ibuprofen Crystal Facets

Veselina Marinova, Geoffrey P. F. Wood, Ivan Marziano, Matteo Salvalaglio

Version 2 posted 22 March 2022

192

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43 results in Metadynamics in Keywords: Metadynamics

Predictions of the poses and affinity of a ligand over the entire surface of a NEET protein: the case of human mitoNEET

Metadynamics simulations with Bohmian-style bias potential

Dyad orientation-dependent regulation of SARS-CoV 2 protease: towards informed structure-based drug discovery

Calculation of Absolute Molecular Entropies and Heat Capacities Made Simple

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

A General Picture of Cucurbit[8]uril Host-Guest Binding

Molecular Dynamics Simulations of Two-Step Process Enable Room-Temperature Synthesis of α-FAPbI3

Reconstructing Reactivity in Dynamic Host-Guest Systems at Atomistic Resolution: Amide Hydrolysis Under Confinement in the Cavity of a Coordination Cage

GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems

On the Role of Solvent in the Formation of Vacancies on Ibuprofen Crystal Facets

43 results in Keywords: Metadynamics