Search Sciweavers | Sciweavers

12

JCC
2002

61views more JCC 2002»

A fast pairwise evaluation of molecular surface area

13 years 4 months ago

: A fast and general analytical approach was developed for the calculation of the approximate van der Waals and solvent-accessible surface areas. The method is based on three basic...

Vladislav Vasilyev, Enrico O. Purisima

claim paper

Read More »

10

click to vote

JCC
2002

80views more JCC 2002»

Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations

13 years 4 months ago

Download dasher.wustl.edu

: A protocol is described for the treatment of molecular polarization in force field calculations. The resulting model is consistent in that both inter- and intramolecular polariza...

Pengyu Ren, Jay W. Ponder

claim paper

Read More »

12

click to vote

JCC
2002

67views more JCC 2002»

Quasi-degenerate perturbation theory with general multiconfiguration self-consistent field reference functions

13 years 4 months ago

Download ccl.scc.kyushu-u.ac.jp

: The quasi-degenerate perturbation theory (QDPT) with complete active space (CAS) self-consistent field (SCF) reference functions is extended to the general multiconfiguration (MC...

Haruyuki Nakano, Ryuma Uchiyama, Kimihiko Hirao

claim paper

Read More »

12

click to vote

JCC
2002

127views more JCC 2002»

Effective Born radii in the generalized Born approximation: The importance of being perfect

13 years 4 months ago

Download people.cs.vt.edu

: Generalized Born (GB) models provide, for many applications, an accurate and computationally facile estimate of the electrostatic contribution to aqueous solvation. The GB models...

Alexey Onufriev, David A. Case, Donald Bashford

claim paper

Read More »

Sciweavers

Explore & Download

Productivity Tools

Document Tools

Image Tools

Sciweavers