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JCC
2008
70views more  JCC 2008»
13 years 4 months ago
High-precision calculation of Hartree-Fock energy of crystals
M. J. Gillan, D. Alfè, S. de Gironcoli, F. ...
JCC
2008
76views more  JCC 2008»
13 years 4 months ago
Exploring the conformational space of Vpu from HIV-1: A versatile adaptable protein
Abstract: The dynamic behavior of monomeric Vpu1-32 from HIV-1 in different lipid environments has been studied. The peptide shows highly flexible behavior during the simulations a...
Jens Krüger, Wolfgang B. Fischer
JCC
2008
66views more  JCC 2008»
13 years 4 months ago
Multiple field three dimensional quantitative structure-activity relationship (MF-3D-QSAR)
Abstract: A new drug design method, the multiple field three-dimensional quantitative structure
Qishi Du, Ri-Bo Huang, Yu-Tuo Wei, Li-Qin Du, Kuo-...
JCC
2008
91views more  JCC 2008»
13 years 4 months ago
An improved pairwise decomposable finite-difference Poisson-Boltzmann method for computational protein design
Abstract: Our goal is to develop accurate electrostatic models that can be implemented in current computational protein design protocols. To this end, we improve upon a previously ...
Christina L. Vizcarra, Naigong Zhang, Shannon A. M...
JCC
2008
74views more  JCC 2008»
13 years 4 months ago
A study on orientation and absorption spectrum of interfacial molecules by using continuum model
Abstract: In this work, a numerical procedure based on the continuum model is developed and applied to the solvation energy for ground state and the spectral shift against the posi...
Jian-Yi Ma, Jing-Bo Wang, Xiang-Yuan Li, Yao Huang...