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Theoretical and Computational Chemistry

Working Paper

Identifying signatures of proteolytic stability and monomeric propensity in O-glycosylated insulin using molecular simulation

Wei-Tse Hsu, Dominique Ramirez, Tarek Sammakia, Zhongping Tan, Michael Shirts

Version 3 posted 02 March 2022

487

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Catalysis

Working Paper

A Hybrid Machine-Learning Approach to Predict the Site Selectivity of Iridium-Catalyzed Arene Borylation

Eike Caldeweyher, Masha Elkin, Golsa Gheibi, Magnus Johansson, Christian Sköld, Per-Ola Norrby, John Hartwig

Version 2 posted 11 July 2023

3,002

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Catalysis

Working Paper

Reversing the enantioselectivity of enzymatic carbene N–H insertion through mechanism-guided protein engineering

Carla Calvó-Tusell, Zhen Liu, Kai Chen, Frances H. Arnold, Marc Garcia-Borràs

Version 1 posted 18 August 2022

609

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3

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Materials Science

Working Paper

Removal of Water-Soluble Inorganic Arsenicals with Phosphorene Oxide Nanoadsorbents: A First-Principles Study

Diego Cortes-Arriagada, Kerry Wrighton-Araneda

Version 2 posted 22 April 2021

300

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Physical Chemistry

Working Paper

Effective Removal of Water-Soluble Methylated Arsenic Contaminants with Phosphorene Oxide Nanoflakes: A DFT Study

Kerry Wrighton-Araneda, Daniela E. Ortega, Diego Cortes-Arriagada

Version 1 posted 11 June 2021

313

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Energy

Working Paper

Three Dimensional Physical Modeling of the Wet Manufacturing Process of Solid State Battery Electrodes

Mohammed Alabdali, Franco Zanotto, Marc Duquesnoy, Virginie Viallet, Vincent Seznec, Alejandro A. Franco

Version 1 posted 28 June 2022

443

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Catalysis

Working Paper

Molecular Basis for Chemoselectivity Control in Oxidations of Internal Aryl-Alkenes Catalyzed by Laboratory Evolved P450s

Jordi Soler, Sebastian Gergel, Stephan Hammer, Marc Garcia-Borràs

Version 1 posted 25 January 2024

204

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Theoretical and Computational Chemistry

Working Paper

Computational Optimization of Room Temperature Usable Capacity for Hydrogen Storage in MFU-4-Type Metal–Organic Frameworks via Pairwise Metal Substitutions

Nikolay V. Tkachenko, Yuto Yabuuchi, Kurtis M. Carsch, Hiroyasu Furukawa, Jeffrey R. Long, Martin Head-Gordon

Version 1 posted 20 June 2024

161

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Nanoscience

Working Paper

Probing Wrapping Dynamics of Spherical Nanoparticles by 3D Vesicles Using Force-based Simulations

Didarul Redwan, Ke Du, Xin Yong

Version 1 posted 28 November 2023

106

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Energy

Working Paper

Experimental and Computational Analysis of Slurry-Based Manufacturing of Solid-State Battery Composite Cathode

Mohammed Alabdali, Franco Zanotto, Benoit Notredame, Virginie Viallet, Vincent Seznec, Alejandro A. Franco

Version 1 posted 23 July 2024

139

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11 results in computational modeling in Keywords: computational modeling

Identifying signatures of proteolytic stability and monomeric propensity in O-glycosylated insulin using molecular simulation

A Hybrid Machine-Learning Approach to Predict the Site Selectivity of Iridium-Catalyzed Arene Borylation

Reversing the enantioselectivity of enzymatic carbene N–H insertion through mechanism-guided protein engineering

Removal of Water-Soluble Inorganic Arsenicals with Phosphorene Oxide Nanoadsorbents: A First-Principles Study

Effective Removal of Water-Soluble Methylated Arsenic Contaminants with Phosphorene Oxide Nanoflakes: A DFT Study

Three Dimensional Physical Modeling of the Wet Manufacturing Process of Solid State Battery Electrodes

Molecular Basis for Chemoselectivity Control in Oxidations of Internal Aryl-Alkenes Catalyzed by Laboratory Evolved P450s

Computational Optimization of Room Temperature Usable Capacity for Hydrogen Storage in MFU-4-Type Metal–Organic Frameworks via Pairwise Metal Substitutions

Probing Wrapping Dynamics of Spherical Nanoparticles by 3D Vesicles Using Force-based Simulations

Experimental and Computational Analysis of Slurry-Based Manufacturing of Solid-State Battery Composite Cathode

11 results in Keywords: computational modeling