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The Journal of Physical Chemistry Letters|June 10, 2021
Molecular Recognition by Gold Nanoparticle-Based Receptors as Defined through Surface Morphology and Pockets FingerprintLaura Riccardi, Sergio Decherchi, Walter Rocchia, et al.Proteins|January 6, 2006
Three-dimensional model of the human aromatase enzyme and density functional parameterization of the iron-containing protoporphyrin IX for a molecular dynamics study of heme-cysteinato cytochromesAngelo Danilo Favia, Andrea Cavalli, Matteo Masetti, et al.Medicinal Research Reviews|September 25, 2004
QT prolongation through hERG K(+) channel blockade: current knowledge and strategies for the early prediction during drug developmentMaurizio Recanatini, Elisabetta Poluzzi, Matteo Masetti, et al.Journal of Chemical Theory and Computation|November 19, 2015
Describing the Conformational Landscape of Small Organic Molecules through Gaussian Mixtures in Dihedral SpacePasquale Pisani, Paolo Piro, Sergio Decherchi, et al.Frontiers in Molecular Biosciences|January 31, 2022
From Acid Activation Mechanisms of Proton Conduction to Design of Inhibitors of the M2 Proton Channel of Influenza A VirusElnaz Aledavood, Beatrice Selmi, Carolina Estarellas, et al.Journal of Chemical Information and Modeling|March 19, 2026
Critical Assessment of a Structure-Based Pipeline for Targeting the Long Noncoding RNA MALAT1Riccardo Aguti, Mattia Bernetti, Gian Marco Elisi, et al.Journal of Chemical Information and Modeling|October 22, 2013
Collecting and assessing human lactate dehydrogenase-A conformations for structure-based virtual screeningRosa Buonfiglio, Mariarosaria Ferraro, Federico Falchi, et al.Journal of Chemical Theory and Computation|July 15, 2022
A Fast and Interpretable Deep Learning Approach for Accurate Electrostatics-Driven pKa Predictions in ProteinsPedro B P S Reis, Marco Bertolini, Floriane Montanari, et al.The Journal of Physical Chemistry Letters|December 10, 2020
Tuning Local Hydration Enables a Deeper Understanding of Protein-Ligand Binding: The PP1-Src Kinase CaseAndrea Spitaleri, Syeda R Zia, Patrizio Di Micco, et al.Frontiers in Molecular Biosciences|August 12, 2022
Chanalyzer: A Computational Geometry Approach for the Analysis of Protein Channel Shape and DynamicsAndrea Raffo, Luca Gagliardi, Ulderico Fugacci, et al.Pageof 13