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Plos Computational Biology|May 13, 2021
Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?Jon Kapla, Ismael Rodríguez-Espigares, Flavio Ballante, et al.Biochemistry|September 5, 2023
PLP-Dependent Enzyme Methionine γ-Lyase: Insights into the Michaelis Complex from Molecular Dynamics and Free Energy SimulationsXingyu Chen, Nathan Ferchaud, Pierre Briozzo, et al.Journal of Computational Chemistry|December 12, 2007
Computational protein design: software implementation, parameter optimization, and performance of a simple modelMarcel Schmidt Am Busch, Anne Lopes, David Mignon, et al.Methods in Molecular Biology (Clifton, N.J.)|May 20, 2021
Computational Design of PDZ-Peptide BindingNicolas Panel, Francesco Villa, Vaitea Opuu, et al.Scientific Reports|November 11, 2018
Cryptic binding sites become accessible through surface reconstruction of the type I collagen fibrilJie Zhu, Cody L Hoop, David A Case, et al.Journal of the American Chemical Society|February 13, 2003
Density functional and reduction potential calculations of Fe4S4 clustersRhonda A Torres, Timothy Lovell, Louis Noodleman, et al.Frontiers in Molecular Biosciences|October 12, 2017
A Simple PB/LIE Free Energy Function Accurately Predicts the Peptide Binding Specificity of the Tiam1 PDZ DomainNicolas Panel, Young Joo Sun, Ernesto J Fuentes, et al.Proteins|March 10, 2007
Computational sidechain placement and protein mutagenesis with implicit solvent modelsAnne Lopes, Alexey Alexandrov, Christine Bathelt, et al.Protein Science : a Publication of the Protein Society|May 28, 2015
Molecular dynamics simulation of triclinic lysozyme in a crystal latticePawel A Janowski, Chunmei Liu, Jason Deckman, et al.Journal of Structural Biology|June 5, 2003
Pseudo-atomic models of swollen CCMV from cryo-electron microscopy dataHongjun Liu, Chunxu Qu, John E Johnson, et al.Pageof 39