𝔖 Bobbio Scriptorium
✦   LIBER   ✦

QSPR models based on molecular mechanics and quantum chemical calculations

✍ Scribed by Jane Dyekjær; Kjeld Rasmussen; Svava Jónsdóttir

Publisher
Springer-Verlag
Year
2002
Tongue
English
Weight
306 KB
Volume
8
Category
Article
ISSN
1610-2940

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Combined quantum and molecular mechanics
Combined quantum and molecular mechanics calculations on metalloproteins
✍ Ulf Ryde 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 281 KB

The combination of quantum mechanics and molecular mechanics (QM/MM) methods is one of the most promising approaches to study the structure, function and properties of proteins. The number of QM/MM applications on metalloproteins is steadily increasing, especially studies with density functional met

Methods of Molecular Quantum Mechanics |
Methods of Molecular Quantum Mechanics || Self-Consistent-Field Calculations and Model Hamiltonians
✍ Magnasco, Valerio 📂 Article 📅 2009 🏛 John Wiley & Sons, Ltd ⚖ 559 KB

## Self-consistent-field Calculations and Model Hamiltonians Hartree-Fock (HF) theory was developed in the early 1930s by the theoretical physicists Hartree (1928a, 1928b) and Fock (1930) to deal with the quantum mechanical problem of many-particle atomic and molecular systems. Initially developed

Solvation response in water: a study bas
Solvation response in water: a study based on molecular dynamics simulations and quantum mechanical calculations
✍ Francesca Ingrosso; Alessandro Tani; Jacopo Tomasi 📂 Article 📅 2005 🏛 Elsevier Science 🌐 English ⚖ 356 KB

In this work, we present a way to exploit the data from molecular dynamics (MD) simulations in order to obtain the solvation response in polar solvents. We show how simulations of SPC/E water can be used in combination with a continuum model for solvation dynamics which allows a molecular, quantum m