Inorganic and bioinorganic molecular mechanics modeling—the problem of the force field parameterization

Molecular Modeling of Inorganic Compound

Molecular Modeling of Inorganic Compounds || Parameterization, Approximations and Limitations of Molecular Mechanics

✍ Comba, Peter; Hambley, Trevor W.; Martin, Bodo 📂 Article 📅 2009 🏛 Wiley-VCH Verlag GmbH & Co. KGaA 🌐 German ⚖ 310 KB 👁 2 views

The fundamental assumption underlying the MM method is that the positions of the atoms of a molecule, ion, solvate or crystal lattice are determined by forces between pairs of atoms (bonds, van der Waals interactions, hydrogen bonding and electrostatic interactions), groups of three atoms (valence a

Molecular mechanics force field paramete

Molecular mechanics force field parameterization of the fluorescent probe rhodamine 6G using automated frequency matching

✍ Andrea C. Vaiana; Andreas Schulz; Jürgen Wolfrum; Markus Sauer; Jeremy C. Smith 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 191 KB

## Abstract Novel single‐molecule fluorescence experimental techniques have prompted a growing need to develop refined computational models of dye‐tagged biomolecules. As a necessary first step towards useful molecular simulations of fluorescence‐labeled biomolecules, we have derived a force field

Molecular Modeling of Inorganic Compound

Molecular Modeling of Inorganic Compounds || Appendix 3: Software and Force Fields

✍ Comba, Peter; Hambley, Trevor W.; Martin, Bodo 📂 Article 📅 2009 🏛 Wiley-VCH Verlag GmbH & Co. KGaA 🌐 German ⚖ 31 KB 👁 2 views

After the second edition introduced first density functional theory aspects, this third edition expands on this topic and offers unique practice in molecular mechanics calculations and DFT. In addition, the tutorial with its interactive exercises has been completely revised and uses the very latest

Molecular Modeling of Inorganic Compound

Molecular Modeling of Inorganic Compounds || The Multiple Minima Problem

✍ Comba, Peter; Hambley, Trevor W.; Martin, Bodo 📂 Article 📅 2009 🏛 Wiley-VCH Verlag GmbH & Co. KGaA 🌐 German ⚖ 69 KB 👁 2 views

After the second edition introduced first density functional theory aspects, this third edition expands on this topic and offers unique practice in molecular mechanics calculations and DFT. In addition, the tutorial with its interactive exercises has been completely revised and uses the very latest

The tetracycline: Mg2+ complex: A molecu

The tetracycline: Mg2+ complex: A molecular mechanics force field

✍ Alexey Aleksandrov; Thomas Simonson 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 686 KB

## Abstract Tetracycline (Tc) is an important antibiotic, which binds specifically to the ribosome and several proteins, in the form of a Tc^–^:Mg^2+^ complex. To model Tc:protein and Tc:RNA interactions, we have developed a molecular mechanics force field model of Tc, which is consistent with the

Towards the convergence of molecular-mec

Towards the convergence of molecular-mechanical force fields

✍ A. Y. Meyer; F. R. F. Forrest 📂 Article 📅 1985 🏛 John Wiley and Sons 🌐 English ⚖ 371 KB

It is noticed that inclusion of an electrostatic term in the molecular-mechanical treatment of hydrocarbons would compel the nonbonding parameters of different force fields to become more alike than they are at present. Apart from removing the discontinuity in passing from the calculation of an unfu