Development and testing of a general amber force field
Abstract We describe here a general Amber force field (GAFF) for organic molecules. GAFF is designed to be compatible with existing Amber force fields for proteins and nucleic a...
Publications
View AllAutomated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
ABSTRACT: A novel and robust automated docking method that predicts the bound conformations of flexible ligands to macromolecular targets has been developed and tested, in combi...
Click Chemistry: Diverse Chemical Function from a Few Good Reactions
Examination of nature's favorite molecules reveals a striking preference for making carbon-heteroatom bonds over carbon-carbon bonds-surely no surprise given that carbon dioxide...
The Amber biomolecular simulation programs
Abstract We describe the development, current features, and some directions for future development of the Amber package of computer programs. This package evolved from a program...
Molecular mechanisms of cell death: recommendations of the Nomenclature Committee on Cell Death 2018
Over the past decade, the Nomenclature Committee on Cell Death (NCCD) has formulated guidelines for the definition and interpretation of cell death from morphological, biochemic...
The proximal origin of SARS-CoV-2
SARS-CoV-2 is the seventh coronavirus known to infect humans; SARSCoV, MERS-CoV and SARS-CoV-2 can cause severe disease, whereas HKU1, NL63, OC43 and 229E are associated with mi...
Calculating Structures and Free Energies of Complex Molecules: Combining Molecular Mechanics and Continuum Models
A historical perspective on the application of molecular dynamics (MD) to biological macromolecules is presented. Recent developments combining state-of-the-art force fields wit...
Affiliated Researchers
Institution Info
- Type
- nonprofit
- Country
- US
- Publications
- 63
- Citations
- 120,586
External Links
Identifiers
- ROR
- https://ror.org/02dxx6824