The Dreiding force field is a seven-term equation that describes the potential energy in a molecule as a function of the relative positions of bonded atoms and electrostatic inte...
John S. Conery, Warner L. Peticolas, Thomas Rush I...
Abstract: A new parallel algorithm has been developed for calculating the analytic energy derivatives of full accuracy second order Møller-Plesset perturbation theory (MP2). Its m...
Background: Knowledge of transcription factor-DNA binding patterns is crucial for understanding gene transcription. Numerous DNA-binding proteins are annotated as transcription fa...
Denitsa Alamanova, Philip Stegmaier, Alexander E. ...
Reliable DNA computing requires a large pool of oligonucleotides that do not produce cross-hybridize. In this paper, we present a transformed algorithm to calculate the maximum wei...
Qinru Qiu, Prakash Mukre, Morgan Bishop, Daniel J....
The problem of computing the electrostatic energy of a large molecule is considered. It is reduced to solving the Poisson equation inside and the linear Poisson-Boltzmann equation ...