Blog
About

3
views
0
recommends
+1 Recommend
0 collections
    0
    shares
      • Record: found
      • Abstract: not found
      • Article: not found

      Protocol for Computational Enzymatic Reactivity Based on Geometry Optimisation

      1 , 1 , 1

      ChemPhysChem

      Wiley

      Read this article at

      ScienceOpenPublisher
      Bookmark
          There is no author summary for this article yet. Authors can add summaries to their articles on ScienceOpen to make them more accessible to a non-specialist audience.

          Related collections

          Most cited references 141

          • Record: found
          • Abstract: not found
          • Article: not found

          General atomic and molecular electronic structure system

            Bookmark
            • Record: found
            • Abstract: not found
            • Article: not found

            Unified Approach for Molecular Dynamics and Density-Functional Theory

              Bookmark
              • Record: found
              • Abstract: found
              • Article: not found

              CHARMM: the biomolecular simulation program.

              CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and widely used molecular simulation program. It has been developed over the last three decades with a primary focus on molecules of biological interest, including proteins, peptides, lipids, nucleic acids, carbohydrates, and small molecule ligands, as they occur in solution, crystals, and membrane environments. For the study of such systems, the program provides a large suite of computational tools that include numerous conformational and path sampling methods, free energy estimators, molecular minimization, dynamics, and analysis techniques, and model-building capabilities. The CHARMM program is applicable to problems involving a much broader class of many-particle systems. Calculations with CHARMM can be performed using a number of different energy functions and models, from mixed quantum mechanical-molecular mechanical force fields, to all-atom classical potential energy functions with explicit solvent and various boundary conditions, to implicit solvent and membrane models. The program has been ported to numerous platforms in both serial and parallel architectures. This article provides an overview of the program as it exists today with an emphasis on developments since the publication of the original CHARMM article in 1983. Copyright 2009 Wiley Periodicals, Inc.
                Bookmark

                Author and article information

                Journal
                ChemPhysChem
                ChemPhysChem
                Wiley
                14394235
                March 19 2018
                March 19 2018
                January 30 2018
                : 19
                : 6
                : 669-689
                Affiliations
                [1 ]REQUIMTE-UCIBIO; Departamento de Química e Bioquímica; Faculdade de Ciências; Universidade do Porto; Rua do Campo Alegre s/n 4169-007 Porto Portugal
                Article
                10.1002/cphc.201700339
                © 2018

                http://doi.wiley.com/10.1002/tdm_license_1.1

                http://onlinelibrary.wiley.com/termsAndConditions#vor

                Comments

                Comment on this article