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Biological and Medicinal Chemistry

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Gaspar Pinto

3 results in Authors: Gaspar Pinto

Theoretical and Computational Chemistry

Q-RepEx: A Python Pipeline to Increase the Sampling of Empirical Valence Bond Simulations

Sebastian Brickel, Andrey O. Demkiv, Rory M. Crean, Gaspar P. Pinto, Shina Caroline Lynn Kamerlin

Version 1 posted 18 November 2022

220

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Engineering Protein Dynamics of Ancestral Luciferase

Andrea Schenkmayerova, Gaspar Pinto, Martin Toul, Martin Marek, Lenka Hernychova, Joan Planas-Iglesias, Veronika Liskova, Daniel Pluskal, Michal Vasina, Stephane Emond, Mark Doerr, Radka Chaloupková, David Bednar, Zbynek Prokop, Florian Hollfelder, Uwe T. Bornscheuer, Jiri Damborsky

Version 1 posted 17 August 2020

383

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1

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Biological and Medicinal Chemistry

Screening of World Approved Drugs against Highly Dynamical Spike Glycoprotein SARS-CoV-2 using CaverDock and Machine Learning

Gaspar Pinto, Ondrej Vavra, Sérgio M. Marques, Jiri Filipovic, David Bednar, Jiri Damborsky

Version 2 posted 07 December 2020

881

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