𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio simulation of the effect of the potential of water on the electronic structure of arginine

✍ Scribed by Xingrong Wang; Haoping Zheng

Publisher
Springer-Verlag
Year
2011
Tongue
English
Weight
319 KB
Volume
18
Category
Article
ISSN
1610-2940

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio copper–water interaction poten
Ab initio copper–water interaction potential for the simulation of aqueous solutions
✍ M. Natália; D.S. Cordeiro; José A.N.F. Gomes 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 1005 KB

## Abstract A new __ab initio__ effective two‐body potential that aims at mimicking the average copper–water interaction energy of the first solvation shell was developed. This new potential, together with the MCY water–water potential and a three‐body ion–water–water induction potential, is tested

Ab initio study of the effect of side-ch
Ab initio study of the effect of side-chain reactions on the electronic structure of proteins
✍ A.K. Bakshi; J. Ladik 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 498 KB

The effect of sidechain protonation and tautomerization of histidine on the electronic structure of proteins is investigated. Ab initio band structure results for proton&d polyhktidine, polyhistidine in both tautomeric forms, polyglycine and polyalanine are reported. The density of states of the cor

The Electronic Structure of Dopamine. An
The Electronic Structure of Dopamine. An ab initio Electrostatic Potential Study of the Catechol Moiety
✍ Han van de Waterbeemd; Pierre-Alain Carrupt; Bernard Testa 📂 Article 📅 1985 🏛 John Wiley and Sons 🌐 German ⚖ 518 KB

## Abstract Electronic properties of dopamine were studied by the __ab initio__ STO‐3G MO method. The molecular electrostatic potential (MEP) around the aromatic ring and the catechol group remains practically the same in 3,4‐dihydroxytoluene (a model compound) and in neutral dopamine examined in i

Ab initio calculations of the electronic
Ab initio calculations of the electronic structure of helical polymers
✍ J. M. André; D. P. Vercauteren; V. P. Bodart; J. G. Fripiat 📂 Article 📅 1984 🏛 John Wiley and Sons 🌐 English ⚖ 950 KB

An ab initio self-consistent-field (scF) algorithm taking into account all the features of the one-dimensional translational periodicity and the helical symmetry is presented. This algorithm includes the long-range correction to the Coulomb potential and is designed to calculate the band structure o