*Correspondence: Yong-Bo Song, P.O. Box 17; No.103 Wenhua Road, Shenhe District; Shenyang Pharmaceutical University, Shenyang, Liaoning Province 110016, P.R. China.Tel/Fax: +86-24-23986431 E-mail: [email protected].

State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Shanghai Institutes for Biological Sciences, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Shanghai 201203, China National Center for Drug Screening, Shanghai Institute of Materia Medica, Shanghai Institutes for Biological Sciences, Chinese Academy of Sciences, 189 Guo Shou Jing Road, Shanghai 201303, China *Corr...

Recent molecular simulations of liquid interfaces yield surface sum-frequency vibrational spectra that can be highly sensitive to the seemingly-arbitrary choice of molecular center in the calculation method. We show that the ambiguity arises because widely-used approaches, focusing exclusively on electric-dipole contributions from the surface, neglect coordinate-dependent quadrupole-order contr...

Molecular modelling and simulation of the surface tension of fluids with force fields is discussed. 29 real fluids are studied, including nitrogen, oxygen, carbon dioxide, carbon monoxide, fluorine, chlorine, bromine, iodine, ethane, ethylene, acetylene, propyne, propylene, propadiene, carbon disulfide, sulfur hexafluoride, and many refrigerants. The fluids are represented by two-centre Lennard...

The name ‘Haeckelite’ has been proposed to designate a three-fold coordinated network generated by a periodic arrangement of pentagons, hexagons and heptagons (Terrones H et al 2000 Phys. Rev. Lett 84 1716). Starting from a planar Haeckelite array, tubular structures are obtained by applying the same wrapping procedure as for the usual nanotubes, which are rolled up sheets of graphene. This pap...

A theory for the nonlinear (with respect to the electric field) Faraday effect has been developed and applied to a simple model. Within the framework of this model, our analysis shows that the ratio of the nonlinear Uerdet constant to the linear Uerdet constant is proportional to the intensity of the incident light and depends on the frequency of light, the excitation energy of the model molecu...

A structure-activity relationships based on an original molecular descriptors family method has been developed and applied on a sample of substituted 1,3,4thiadiazoleand 1,3,4-thiadiazoline-disulfonamides. Forty compounds were studied for their inhibition activity on carbonic anhydrase I. The molecular descriptors family was generated based on complex information obtained from compounds structu...

A 3D ‘atomistic’ simulation technique to study random dopant induced threshold voltage lowering and fluctuations in sub 0.1 pm MOSFlETs is presented. It allows statistical analysis of random impurity effects down to the individual impurity level. Efficient algorithms based on a single solution of Poisson’s equation, followed by the solution of a simplified current continuity equation are used i...

25 years ago several persons within the German Chemical Society realized that computer methods will increasingly play a major role in the processing of chemical information. This led to the foundation of the Division “Chemie-Information-Computer (CIC)” and the establishment of a Workshop “Software-Entwicklung in der Chemie”, Parallel to this meeting the “Molecular Modeling Workshop” was initiat...

Predictions of the transport properties self-diffusion coefficient and shear viscosity are presented for a recently developed molecular ammonia model. These data show mean unsigned deviations to the experiment over a temperature range from 200 to 500 K of 8 % for the self-diffusion coefficient and 12% for the shear viscosity. Furthermore, the vapor-liquid equilibria of the ternary system carbon...