Alzheimer's disease is an irreversible and progressive brain disorder that slowly destroys memory and thinking skills and ultimately the ability to do the simplest things and can lead to death. Cholinesterases (ChEs) play an important role in controlling cholinergic transmission, and subsequently, by inhibiting CHEs, acetylcholine levels in the brain are elevated. Coumarins have been shown to e...

despite a quite short early history, computational drug design and discovery methods can now be efficient in reducing costs and speeding up drug developing procedure. melanocortin-4 receptor (mc4r) is a g protein-coupled receptor implicated in the regulation of body weight. despite its clinical reputation, there is a lack of in-depth knowledge about structure and behavior of mc4r in lipid bilay...

We present the tight-binding molecular dynamics (TBMD) scheme and describe its numerical implementation in a serial FORTRAN-77 code. We discuss how to organize a typical simulation and to control the I/O. An analysis of the computational workload is also presented and discussed. Ó 1998 Elsevier Science B.V. All rights reserved.

無機化合物のMD計算を念頭において，高分子様の構造を持つ無機凝集体について構造などの概要を示し，古典分子動力学法による2元系ケイ酸塩溶融体/ガラスの計算における構造緩和の問題を述べる．また無機凝集体のMD計算の困難さ，意義，および必要性について述べる．