| gmx_MMPBSA: a new tool to perform end-state free energy calculations with GROMACS MS Valdés-Tresanco, ME Valdés-Tresanco, PA Valiente, E Moreno Journal of chemical theory and computation 17 (10), 6281-6291, 2021 | 927 | 2021 |
| AMDock: a versatile graphical tool for assisting molecular docking with Autodock Vina and Autodock4 MS Valdés-Tresanco, ME Valdés-Tresanco, PA Valiente, E Moreno Biology direct 15, 1-12, 2020 | 176 | 2020 |
| Identification of inhibitors of CD36-amyloid beta binding as potential agents for Alzheimer’s disease D Doens, PA Valiente, AM Mfuh, A XT Vo, A Tristan, L Carreño, M Quijada, ... ACS chemical neuroscience 8 (6), 1232-1241, 2017 | 42 | 2017 |
| Computational design of potent D-peptide inhibitors of SARS-CoV-2 PA Valiente, H Wen, S Nim, JA Lee, HJ Kim, J Kim, A Perez-Riba, ... Journal of medicinal chemistry 64 (20), 14955-14967, 2021 | 41 | 2021 |
| Discovery of potent and selective inhibitors of the Escherichia coli M1-aminopeptidase via multicomponent solid-phase synthesis of tetrazole-peptidomimetics Y Méndez, G De Armas, I Pérez, T Rojas, ME Valdés-Tresanco, ... European Journal of Medicinal Chemistry 163, 481-499, 2019 | 38 | 2019 |
| Improving the LIE method for binding free energy calculations of protein–ligand complexes WE Miranda, SY Noskov, PA Valiente Journal of chemical information and modeling 55 (9), 1867-1877, 2015 | 38 | 2015 |
| Differences in activity of actinoporins are related with the hydrophobicity of their N-terminus U Ros, W Rodríguez-Vera, L Pedrera, PA Valiente, S Cabezas, ME Lanio, ... Biochimie 116, 70-78, 2015 | 36 | 2015 |
| Unraveling the binding mechanism of polyoxyethylene sorbitan esters with bovine serum albumin: A novel theoretical model based on molecular dynamic simulations KH Delgado-Magnero, PA Valiente, M Ruiz-Peña, A Pérez-Gramatges, ... Colloids and Surfaces B: Biointerfaces 116, 720-726, 2014 | 30 | 2014 |
| Structural insights into serine protease inhibition by a marine invertebrate BPTI Kunitz-type inhibitor R García-Fernández, T Pons, M Perbandt, PA Valiente, A Talavera, ... Journal of structural biology 180 (2), 271-279, 2012 | 29 | 2012 |
| Biophysical and biochemical strategies to understand membrane binding and pore formation by sticholysins, pore-forming proteins from a sea anemone C Alvarez, U Ros, A Valle, L Pedrera, C Soto, YP Hervis, S Cabezas, ... Biophysical reviews 9, 529-544, 2017 | 27 | 2017 |
| Disrupting a key hydrophobic pair in the oligomerization interface of the actinoporins impairs their pore‐forming activity H Mesa‐Galloso, KH Delgado‐Magnero, S Cabezas, A López‐Castilla, ... Protein Science 26 (3), 550-565, 2017 | 27 | 2017 |
| The membranotropic activity of N-terminal peptides from the pore-forming proteins sticholysin I and II is modulated by hydrophobic and electrostatic interactions as well as … U Ros, L Pedrera, D Díaz, JC De Karam, TP Sudbrack, PA Valiente, ... Journal of biosciences 36, 781-791, 2011 | 27 | 2011 |
| Predicting functional residues in Plasmodium falciparum plasmepsins by combining sequence and structural analysis with molecular dynamics simulations PA Valiente, PR Batista, A Pupo, T Pons, A Valencia, PG Pascutti Proteins: Structure, Function, and Bioinformatics 73 (2), 440-457, 2008 | 24 | 2008 |
| Discovery of novel non-competitive inhibitors of mammalian neutral M1 aminopeptidase (APN) I Pascual, PA Valiente, G García, ME Valdés-Tresanco, Y Arrebola, L Díaz, ... Biochimie 142, 216-225, 2017 | 21 | 2017 |
| Differential binding and activity of the pore-forming toxin sticholysin II in model membranes containing diverse ceramide-derived lipids C Soto, A Del Valle, PA Valiente, U Ros, ME Lanio, AM Hernández, ... Biochimie 138, 20-31, 2017 | 21 | 2017 |
| Computational proteomics pitfalls and challenges: HavanaBioinfo 2012 workshop report Y Perez-Riverol, H Hermjakob, O Kohlbacher, L Martens, D Creasy, J Cox, ... Journal of proteomics 87, 134-138, 2013 | 21 | 2013 |
| New parameterization approaches of the LIE method to improve free energy calculations of PlmII‐inhibitors complexes PA Valiente, A Gil L, PR Batista, ER Caffarena, T Pons, PG Pascutti Journal of computational chemistry 31 (15), 2723-2734, 2010 | 20 | 2010 |
| Membrane remodeling by the lytic fragment of SticholysinII: implications for the toroidal pore model H Mesa-Galloso, PA Valiente, ME Valdés-Tresanco, RF Epand, ME Lanio, ... Biophysical journal 117 (9), 1563-1576, 2019 | 19 | 2019 |
| Computational perspectives into plasmepsins structure—function relationship: implications to inhibitors design A Gil L, PA Valiente, PG Pascutti, T Pons Journal of tropical medicine 2011 (1), 657483, 2011 | 19 | 2011 |
| Predicting binding modes of reversible peptide‐based inhibitors of falcipain‐2 consistent with structure–activity relationships JE Hernandez Gonzalez, L Hernández Alvarez, PG Pascutti, PA Valiente Proteins: Structure, Function, and Bioinformatics 85 (9), 1666-1683, 2017 | 17 | 2017 |
Mario E. Valdés-TresancoCentre for Molecular Simulations, University of Calgary在 ucalgary.ca 的电子邮件经过验证
