✦ LIBER ✦

Effects of hydration on the molecular structure of atrazine dimers: A MOPAC (PM3) study

✍ Scribed by Zhizhong Meng; W. Robert Carper

Publisher: Elsevier Science
Year: 2002
Tongue: English
Weight: 944 KB
Volume: 96-97
Category: Article
ISSN: 0167-7322
DOI: 10.1016/s0167-7322(01)00362-2

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

A PM3 Study of the Effect of Conformatio

A PM3 Study of the Effect of Conformation on the Enthalpy of Splitting of Cyclobutane Type Pyrimidine Dimers

✍ Paul F. Heelis 📂 Article 📅 1995 🏛 Springer-Verlag 🌐 English ⚖ 52 KB

A neutron-diffraction study of the effec

A neutron-diffraction study of the effect of hydration on stratum corneum structure

✍ G.Ch. Charalambopoulou; Th.A. Steriotis; Th. Hauss; K.L. Stefanopoulos; A.K. Stu 📂 Article 📅 2002 🏛 Springer 🌐 English ⚖ 92 KB

Molecular dynamics studies of the 3D str

Molecular dynamics studies of the 3D structure and planar ligand binding of a quadruplex dimer

✍ Ming-Hui Li; Quan Luo; Xiang-Gui Xue; Ze-Sheng Li 📂 Article 📅 2010 🏛 Springer-Verlag 🌐 English ⚖ 1020 KB

A molecular dynamics study of the hydrat

A molecular dynamics study of the hydrated–hydrolyzed structure of multivalent cations based on the model of primitive cation

✍ M. Holovko; M. Druchok; T. Bryk 📂 Article 📅 2007 🏛 Elsevier Science 🌐 English ⚖ 327 KB

A molecular dynamics study of the influence of ion charge on hydrated-hydrolyzed structure and dynamical properties of multivalent cations in aqueous solutions is discussed. Such a study based on a model of primitive cation M Z+ in water was introduced by us in previous papers. Our investigation dem

AMI and PM3 study of a low molecular wei

AMI and PM3 study of a low molecular weight structural mimic of hydrogen exchange within the catalytic center of aspartic proteases

✍ Jerzy Ciarkowski; Stanislaw Oŀdziej 📂 Article 📅 1993 🏛 Springer 🌐 English ⚖ 630 KB

Based on recent X-ray studies, a low molecular weight model of the active center of aspartic proteases is proposed. The model is small enough to enable unattended geometry optimizations (including search for saddlepoints) by molecular orbital methods. It consists of two malonic acid molecules and a

Solvation effect on the structural chang

Solvation effect on the structural change of a globular protein: A molecular dynamics study

✍ Taku Mizukami; Hiroaki Saito; Shuhei Kawamoto; Takeshi Miyakawa; Masashi Iwayama 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 891 KB

## Abstract To investigate the relationship between structural change and the solvation effect, we estimated the solvation free energy or excess chemical potential (ECP) of a globular protein by the energy representation method for the protein structure obtained by a molecular dynamic simulation. A