Molecular dynamics simulations of proteins: an in-depth review of computational strategies, structural insights, and their role in medicinal chemistry and drug development
Bita Farhadi, Mahnoush Beygisangchin, Nakisa Ghamari, Jaroon Jakmunee, Tang Tang
Topics & Concepts
Leverage (statistics)Molecular dynamicsComputer scienceBiochemical engineeringFlexibility (engineering)Variety (cybernetics)NanotechnologyField (mathematics)Drug developmentDrug discoveryData scienceComputational biologyComputational modelComplex systemModelling biological systemsBiomoleculeForce field (fiction)ChemistrySoftwareManagement scienceArtificial intelligenceDevelopment (topology)Structural bioinformaticsSystems biologySelection (genetic algorithm)Living systemsBioinformaticsComputational Drug Discovery MethodsProtein Structure and DynamicsEnzyme Structure and Function