Publications by authors named "Gaspar Pinto"

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Redefining the Limits of Functional Continuity in the Early Evolution of P-Loop NTPases.
Andrey O Demkiv, Saacnicteh Toledo-Patiño, Encarnación Medina-Carmona, Andrej Berg, Gaspar P Pinto

Mol Biol Evol· April 2025

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Analysis of mutations in precision oncology using the automated, accurate, and user-friendly web tool PredictONCO.
Rayyan Tariq Khan, Petra Pokorna, Jan Stourac, Simeon Borko, Adam Dobias, Gaspar Pinto

Comput Struct Biotechnol J· December 2024

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A computational workflow for analysis of missense mutations in precision oncology.
Rayyan Tariq Khan, Petra Pokorna, Jan Stourac, Simeon Borko, Ihor Arefiev, Gaspar Pinto

J Cheminform· July 2024

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PredictONCO: a web tool supporting decision-making in precision oncology by extending the bioinformatics predictions with advanced computing and machine learning.
Jan Stourac, Simeon Borko, Rayyan T Khan, Petra Pokorna, Adam Dobias, Gaspar Pinto

Brief Bioinform· November 2023

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Loop dynamics and the evolution of enzyme activity.
Marina Corbella, Gaspar P Pinto, Shina C L Kamerlin

Nat Rev Chem· August 2023

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Publisher Correction: Loop dynamics and the evolution of enzyme activity.
Marina Corbella, Gaspar P Pinto, Shina C L Kamerlin

Nat Rev Chem· August 2023

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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

J Mol Graph Model· March 2023

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Virtual screening of potential anticancer drugs based on microbial products.
Gaspar P Pinto, Natalie M Hendrikse, Jan Stourac, Jiri Damborsky, David Bednar

Semin Cancer Biol· November 2022

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LoopGrafter: a web tool for transplanting dynamical loops for protein engineering.
Joan Planas-Iglesias, Filip Opaleny, Pavol Ulbrich, Jan Stourac, Zainab Sanusi, Gaspar P Pinto

Nucleic Acids Res· July 2022

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Exploiting enzyme evolution for computational protein design.
Gaspar P Pinto, Marina Corbella, Andrey O Demkiv, Shina Caroline Lynn Kamerlin

Trends Biochem Sci· May 2022

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LoopGrafter: Visual Support for the Grafting Workflow of Protein Loops.
Filip Opaleny, Pavol Ulbrich, Joan Planas-Iglesias, Jan Byska, Gaspar P Pinto

IEEE Trans Vis Comput Graph· September 2021

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Engineering the protein dynamics of an ancestral luciferase.
Andrea Schenkmayerova, Gaspar P Pinto, Martin Toul, Martin Marek, Lenka Hernychova

Nat Commun· June 2021

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Screening of world approved drugs against highly dynamical spike glycoprotein of SARS-CoV-2 using CaverDock and machine learning.
Gaspar P Pinto, Ondrej Vavra, Sergio M Marques, Jiri Filipovic, David Bednar

Comput Struct Biotechnol J· May 2021

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Computational design of enzymes for biotechnological applications.
Joan Planas-Iglesias, Sérgio M Marques, Gaspar P Pinto, Milos Musil, Jan Stourac

Biotechnol Adv· April 2021

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Transcription and Translation Inhibitors in Cancer Treatment.
Nihay Laham-Karam, Gaspar P Pinto, Antti Poso, Piia Kokkonen

Front Chem· April 2020

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The impact of tunnel mutations on enzymatic catalysis depends on the tunnel-substrate complementarity and the rate-limiting step.
Piia Kokkonen, Michaela Slanska, Veronika Dockalova, Gaspar P Pinto, Esther M Sánchez-Carnerero

Comput Struct Biotechnol J· March 2020

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Engineering enzyme access tunnels.
Piia Kokkonen, David Bednar, Gaspar Pinto, Zbynek Prokop, Jiri Damborsky

Biotechnol Adv· November 2019

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Fast Screening of Inhibitor Binding/Unbinding Using Novel Software Tool CaverDock.
Gaspar P Pinto, Ondrej Vavra, Jiri Filipovic, Jan Stourac, David Bednar

Front Chem· October 2019

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Caver Web 1.0: identification of tunnels and channels in proteins and analysis of ligand transport.
Jan Stourac, Ondrej Vavra, Piia Kokkonen, Jiri Filipovic, Gaspar Pinto

Nucleic Acids Res· July 2019

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Trimethylphosphate and Dimethylphosphate Hydrolysis by Binuclear Cd , Mn , and Zn -Fe Promiscuous Organophosphate-Degrading Enzyme: Reaction Mechanisms.
Gaspar Pinto, Gloria Mazzone, Nino Russo, Marirosa Toscano

Chemistry· October 2017

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New insights in the catalytic mechanism of tyrosine ammonia-lyase given by QM/MM and QM cluster models.
Gaspar P Pinto, António J M Ribeiro, Maria J Ramos, Pedro A Fernandes, Marirosa Toscano

Arch Biochem Biophys· September 2015

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Establishing the catalytic mechanism of human pancreatic α-amylase with QM/MM methods.
Gaspar P Pinto, Natércia F Brás, Marta A S Perez, Pedro A Fernandes, Nino Russo

J Chem Theory Comput· June 2015

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Triesterase and promiscuous diesterase activities of a di-Co(II)-containing organophosphate degrading enzyme reaction mechanisms.
Marta E Alberto, Gaspar Pinto, Nino Russo, Marirosa Toscano

Chemistry· February 2015

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Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes.
Sérgio F Sousa, Gaspar R P Pinto, António J M Ribeiro, João T S Coimbra, Pedro A Fernandes

J Comput Chem· September 2013

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