Refine
H-BRS Bibliography
- no (45) (remove)
Departments, institutes and facilities
Document Type
- Article (40)
- Conference Object (2)
- Part of a Book (1)
- Contribution to a Periodical (1)
- Patent (1)
Year of publication
Has Fulltext
- no (45)
Keywords
- Atomistic force fields (1)
- Binding Sites (1)
- DNA/duocarmycin complex (1)
- Databases, Chemical (1)
- Dynamics (1)
- Electronic structure (1)
- Force field optimization (1)
- GTPase associated region (GAR) (1)
- Humans (1)
- Hydrogen bonding (1)
Computational chemistry began with the birth of computers in the mid 1900s, and its growth has been directly coupled to the technological advances made in computer science and high-performance computing. A popular goal within the field, be it Newtonian or quantum based methods, is the accurate modelling of physical forces and energetics through mathematics and algorithm design. Through reliable modelling of the underlying forces, molecular simulations frequently provide atomistic insights into macroscopic experimental observations.