59 search results - page 2 / 12 » Computing Molecular Potential Energy Surface with DIET |
JCC
2007
13 years 5 months ago
2007
: This essay provides a perspective on several issues in valence bond theory: the physical significance of semilocal bonding orbitals, the capability of valence bond concepts to e...
JCB
2006
13 years 5 months ago
2006
The task of finding saddle points on potential energy surfaces plays a crucial role in understanding the dynamics of a micromolecule as well as in studying the folding pathways of...
JCC
2011
13 years 22 days ago
2011
Abstract: Wordom is a versatile, user-friendly, and efficient program for manipulation and analysis of molecular structures and dynamics. The following new analysis modules have b...
JCC
2008
13 years 5 months ago
2008
Abstract: This article presents a novel concept, the minimal molecular surface (MMS), for the theoretical modeling of biomolecules. The MMS can be viewed as a result of the surface...
CIBCB
2008
IEEE
14 years 7 days ago
2008
IEEE
— Molecular docking is an essential tool for drug design. It helps the scientist to rapidly know if two molecules, respectively called ligand and receptor, can be combined togeth...