59 search results - page 1 / 12 » Computing Molecular Potential Energy Surface with DIET |
ITCC
2005
IEEE
13 years 11 months ago
2005
IEEE
New developments in the field of theoretical chemistry require the computation of numerous Molecular Potential Energy Surfaces (PESs) to generate adequate quantum force field pa...
ICCS
2003
Springer
13 years 10 months ago
2003
Springer
JCC
2006
13 years 5 months ago
2006
: Heuristic molecular lipophilicity potential (HMLP) is applied in the study of lipophilicity and hydrphilcity of 20 natural amino acids side chains. The HMLP parameters, surface a...
PERVASIVE
2006
Springer
13 years 5 months ago
2006
Springer
We are what we eat. Our everyday food choices affect our long-term and short-term health. In the traditional health care, professionals assess and weigh each individual's diet...
SMA
2010
ACM
13 years 5 months ago
2010
ACM
Bio-molecules reach their stable configuration in solvent which is primarily water with a small concentration of salt ions. One approximation of the total free energy of a bio-mol...