Tetrahedrality, hydrogen bonding and the density anomaly of the central force water model. A Monte Carlo study [0.03%]
四面性、氢键和中心力场水模型密度异常性的蒙特卡罗研究
V Ravnik,B Hribar-Lee,O Pizio et al.
V Ravnik et al.
Monte Carlo computer simulations in the canonical and grand canonical statistical ensemble were used to explore the properties of the central force (CF1) water model. The intramolecular structure of the H2O molecule is well reproduced by th...
The contribution of electrostatic interactions to the collapse of oligoglycine in water [0.03%]
静电作用对水中的寡甘氨酸塌缩的贡献
D Karandur,B M Pettitt
D Karandur
Protein solubility and conformational stability are a result of a balance of interactions both within a protein and between protein and solvent. The electrostatic solvation free energy of oligoglycines, models for the peptide backbone, beco...
An angle dependent site-renormalized theory for the conformations of n-butane in a simple fluid [0.03%]
一种角度相关的位点重正化理论：用于简单流体中正丁烷构象的理论
K Dyer,J Perkyns,B Pettitt et al.
K Dyer et al.
The angular dependent site-renormalized integral equation theory is developed to compute the dihedral conformation distribution and intermolecular pair distributions of n-butane at infinite dilution in a Lennard-Jones solvent. The equations...