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Biological and Medicinal Chemistry

Working Paper

Tautomeric Equilibrium Revisited: proton-tautomerism in solvent and the fundamentals of molecular stability prediction.

Andre Ricardo Carvalho

Version 3 posted 02 October 2019

1,405

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2

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Biological and Medicinal Chemistry

Working Paper

Tuning Proton Transfer Thermodynamics in SARS-Cov-2 Main Protease: Implications for Catalysis and Inhibitor Design

Laura Zanetti-Polzi, Micholas Smith, Chris Chipot, James C. Gumbart, Diane L. Lynch, Anna Pavlova, Jeremy C. Smith, Isabella Daidone

Version 2 posted 12 January 2021

882

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Theoretical and Computational Chemistry

Working Paper

Transition between [R]- and [S]-Stereoisomers without Bond Breaking

Shampa Raghunathan, Komal Yadav, V. C. Rojisha, Tanashree Jaganade, V. Prathyusha, Swetha Bikkina, Upakarasamy Lourderaj, U. Deva Priyakumar

Version 2 posted 01 June 2020

880

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Physical Chemistry

Working Paper

A Predictive Model of the Temperature-Dependent Inactivation of Coronaviruses

Te Faye Yap, Zhen Liu, Rachel A. Shveda, Daniel Preston

Version 4 posted 03 July 2020

2,218

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Theoretical and Computational Chemistry

Working Paper

BAR-based Optimum Adaptive Steered MD for Configurational Sampling

Xiaohui Wang, Xingzhao Tu, Boming Deng, John Z. H. Zhang, Zhaoxi Sun

Version 2 posted 10 January 2019

1,325

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Chemical Education

Working Paper

A Master Class in Dimensional Analysis: the Universal Gas Constant

john andraos

Version 1 posted 30 July 2018

349

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Materials Science

Working Paper

Theoretical and Experimental Evaluation of the Effect of Fluorinated Substituent on the Topological Landscape and Thermodynamic Stability of Zeolitic Imidazolate Framework Polymorphs

Mihails Arhangelskis, Athanassis Katsenis, Novendra Novendra, Zamirbek Akimbekov, Dayaker Gandrath, Joseph Marrett, Ghada Ayoub, Andrew Morris, Omar Farha, Tomislav Friscic, Alexandra Navrotsky

Version 1 posted 11 September 2018

813

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Physical Chemistry

Working Paper

The Role of Temperature and Adsorbate on Negative Gas Adsorption in the Mesoporous Metal-Organic Framework DUT-49

Simon Krause, Jack D. Evans, Volodymyr Bon, Irena Senkovska, François-Xavier Coudert, Daniel D. Többens, Dirk Wallacher, Nico Grimm, Stefan Kaskel

Version 1 posted 28 January 2020

526

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1

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Physical Chemistry

Working Paper

On the Geometrical Representation of Classical Statistical Mechanics

Georgios C. Boulougouris

Version 1 posted 18 October 2018

1,038

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Physical Chemistry

Working Paper

BAR-Based Multi-dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscape: From Semi-Empirical to Ab Initio

Zhaoxi Sun

Version 2 posted 23 September 2019

740

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61 results in Thermodynamics in Keywords: Thermodynamics

Tautomeric Equilibrium Revisited: proton-tautomerism in solvent and the fundamentals of molecular stability prediction.

Tuning Proton Transfer Thermodynamics in SARS-Cov-2 Main Protease: Implications for Catalysis and Inhibitor Design

Transition between [R]- and [S]-Stereoisomers without Bond Breaking

A Predictive Model of the Temperature-Dependent Inactivation of Coronaviruses

BAR-based Optimum Adaptive Steered MD for Configurational Sampling

A Master Class in Dimensional Analysis: the Universal Gas Constant

Theoretical and Experimental Evaluation of the Effect of Fluorinated Substituent on the Topological Landscape and Thermodynamic Stability of Zeolitic Imidazolate Framework Polymorphs

The Role of Temperature and Adsorbate on Negative Gas Adsorption in the Mesoporous Metal-Organic Framework DUT-49

On the Geometrical Representation of Classical Statistical Mechanics

BAR-Based Multi-dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscape: From Semi-Empirical to Ab Initio

61 results in Keywords: Thermodynamics