Victor Guallar

According to our database, Victor Guallar authored at least 24 papers between 2005 and 2023.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2023

Are Deep Learning Structural Models Sufficiently Accurate for Virtual Screening? Application of Docking Algorithms to AlphaFold2 Predicted Structures.

Anna M. Díaz-Rovira, Helena Martín, Thijs Beuming, Lucía Díaz, Victor Guallar, Soumya S. Ray

J. Chem. Inf. Model., March, 2023

Optimizing Drug Design by Merging Generative AI With Active Learning Frameworks.

Isaac Filella-Merce, Alexis Molina, Marek Orzechowski, Lucía Díaz, Yang Ming Zhu, Julia Vilalta Mor, Laura Malo, Ajay S. Yekkirala, Soumya S. Ray, Victor Guallar

CoRR, 2023

2022

Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures.

Thijs Beuming, Helena Martín, Anna M. Díaz-Rovira, Lucía Díaz, Victor Guallar, Soumya S. Ray

J. Chem. Inf. Model., 2022

2021

UEP: an open-source and fast classifier for predicting the impact of mutations in protein-protein complexes.

Pep Amengual-Rigo, Juan Fernández-Recio, Victor Guallar

Bioinform., 2021

2020

FragPELE: Dynamic Ligand Growing within a Binding Site. A Novel Tool for Hit-To-Lead Drug Design.

Carles Perez, Daniel Soler, Robert Soliva, Victor Guallar

J. Chem. Inf. Model., 2020

Combining Monte Carlo and Molecular Dynamics Simulations for Enhanced Binding Free Energy Estimation through Markov State Models.

Joan F. Gilabert, Oriol Gracia Carmona, Anders Hogner, Victor Guallar

J. Chem. Inf. Model., 2020

2018

Pushing the Limits of Computational Structure-Based Drug Design with a Cryo-EM Structure: The Ca2+ Channel α2δ-1 Subunit as a Test Case.

Martin Kotev, Rosalia Pascual, Carmen Almansa, Victor Guallar, Robert Soliva

J. Chem. Inf. Model., 2018

Visual Analysis of protein-ligand interactions.

Pere-Pau Vázquez, Pedro Hermosilla, Victor Guallar, Jorge Estrada, Àlvar Vinacua

Comput. Graph. Forum, 2018

2017

Inhibition of Human Enhancer of Zeste Homolog 2 with Tambjamine Analogs.

Martin Kotev, Pilar Manuel-Manresa, Elsa Hernando, Vanessa Soto-Cerrato, Modesto Orozco, Roberto Quesada, Ricardo Pérez-Tomás, Victor Guallar

J. Chem. Inf. Model., August, 2017

Interactive GPU-based generation of solvent-excluded surfaces.

Pedro Hermosilla, Michael Krone, Victor Guallar, Pere-Pau Vázquez, Àlvar Vinacua, Timo Ropinski

Vis. Comput., 2017

Physics-Based Visual Characterization of Molecular Interaction Forces.

Pedro Hermosilla, Jorge Estrada, Victor Guallar, Timo Ropinski, Àlvar Vinacua, Pere-Pau Vázquez

IEEE Trans. Vis. Comput. Graph., 2017

The ins and outs of vanillyl alcohol oxidase: Identification of ligand migration paths.

Gudrun Gygli, Maria Fátima Lucas, Victor Guallar, Willem J. H. van Berkel

PLoS Comput. Biol., 2017

2016

Real-Time Molecular Visualization Supporting Diffuse Interreflections and Ambient Occlusion.

Robin Skånberg, Pere-Pau Vázquez, Victor Guallar, Timo Ropinski

IEEE Trans. Vis. Comput. Graph., 2016

Computational Prediction of HIV-1 Resistance to Protease Inhibitors.

Ali Hosseini, Andreu Alibés, Marc Noguera-Julian, Víctor A. Gil, Roger Paredes, Robert Soliva, Modesto Orozco, Victor Guallar

J. Chem. Inf. Model., 2016

Ecoupling server: A tool to compute and analyze electronic couplings.

Israel Cabeza de Vaca, Sandra Acebes, Victor Guallar

J. Comput. Chem., 2016

High quality illustrative effects for molecular rendering.

Pedro Hermosilla, Victor Guallar, Àlvar Vinacua, Pere-Pau Vázquez

Comput. Graph., 2016

2015

Instant Visualization of Secondary Structures of Molecular Models.

Pedro Hermosilla, Victor Guallar, Àlvar Vinacua, Pere-Pau Vázquez

Proceedings of the Eurographics Workshop on Visual Computing for Biology and Medicine, 2015

2014

Correlated Inter-Domain Motions in Adenylate Kinase.

Santiago Esteban-Martín, Robert Bryn Fenwick, Jörgen Ådén, Benjamin P. Cossins, Carlos W. Bertoncini, Victor Guallar, Magnus Wolf-Watz, Xavier Salvatella

PLoS Comput. Biol., 2014

2013

In-silico Assessment of Protein-Protein Electron Transfer. A Case Study: Cytochrome c Peroxidase - Cytochrome c.

Frank H. Wallrapp, Alexander A. Voityuk, Victor Guallar

PLoS Comput. Biol., 2013

PELE web server: atomistic study of biomolecular systems at your fingertips.

Armin Madadkar-Sobhani, Victor Guallar

Nucleic Acids Res., 2013

pyRMSD: a Python package for efficient pairwise RMSD matrix calculation and handling.

Víctor A. Gil, Victor Guallar

Bioinform., 2013

2011

A New View of the Bacterial Cytosol Environment.

Benjamin P. Cossins, Matthew P. Jacobson, Victor Guallar

PLoS Comput. Biol., 2011

2010

Exploring hierarchical refinement techniques for induced fit docking with protein and ligand flexibility.

Kenneth W. Borrelli, Benjamin P. Cossins, Victor Guallar

J. Comput. Chem., 2010

2005

Importance of accurate charges in molecular docking: Quantum mechanical/molecular mechanical (QM/MM) approach.

Art E. Cho, Victor Guallar, Bruce J. Berne, Richard A. Friesner

J. Comput. Chem., 2005