Molecular modelling hydrogen bonding potential

CHEMLAB can provide information such as energetic feasibility, hydrogen bonding potential, etc. These can be used to explain observed behavior or to predict the properties of proposed compounds. Hypothesis testing is the greatest utility of molecular modeling. 

The structure of liquid water has been studied both by Monte Carlo [355] and molecular dynamics [356]. In these calculations, hydrogen-bond potentials based on the water dimer model are unsatisfactory, and the simulations have to include the increased binding energy due to cooperativity to give acceptable thermodynamical results [357]. 

Kim, K.H. (1993f). Use of the Hydrogen-Bond Potential Function in Comparative Molecular Field Analysis (CoMFA) An Extension of CoMFA. In Trends in QSAR and Molecular Modelling 92 (Wermuth, C.G., ed.), ESCQM, Leiden (The Netherlands), pp. 245-251. 

Kollman PA. The role of the electrostatic potential in modeling hydrogen bonding and other non-covalent interactions. In Politzer P, Truhlar DG, eds. Chemical Applications of Atomic and Molecular Electrostatic Potentials. New York Plenum, 1981 243-255. 

Raevsky OA, Skvortsov VS (2002) 3D hydrogen bond thermodynamics (HYBOT) potentials in molecular modelling. J Comput Aided Mol Des 16(1) 1-10... 

The metal-oxo molecular models outlined above have a quite remarkable potential for studying the metal activity in a quite unusual environment. Some of the possibilities could be (1) the generation and the chemistry of M—C, M=C, M=C functionalities (2) the interaction with alkenes, alkynes, hydrocarbons, and hydrogen (3) the activation of small molecules like N26 and CO (4) the support of metal-metal bonded functionalities and (5) the generation of highly reactive low-valent metals. 

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