Parameterization to NDDO-based polarizable force field - PMC - NCBI
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In Computer-Aided-Drug-Design (CADD), the electrostatic interactions contribute strongly to the interaction between the drug-molecule and the target.
A strategy for force field parameterization of relatively large transition metal systems to a reasonable cost using non-local density functional theory (DFT) ...
Mar 11, 2014 · In Computer-Aided-Drug-Design (CADD), the electro- static interactions contribute strongly to the interaction.
Devereux M, Plattner N, Meuwly M: Application for multipolar charge models and molecular-dynamic simulations to study Stark shifts in inhomogeneous electric ...
Parameterization to NDDO-based polarizable force field. ; Volume: 6 ; Item Size: 1.5M ; Issn: 1758-2946 (Electronic) ; Ppi: 600 ; Scanner: Internet Archive Python ...
The new hpCADD force field now combines electrostatics (Coulomb and exchange) taken from a specially parameterized NDDO wavefunction directly with classical ...
NDDO methods introduce parameters to the core-Hamiltonian similar to those described for the CNDO methods. The one-center two-electron integrals (μAνA | γAσA) ...
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Mar 28, 2023 · A method for the analytic evaluation of first and second derivatives of molecular properties against semi-empirical parameters in MNDO-based ...
Jan 19, 2023 · This problem is, of course, ameliorated by defining force-field-type atom types as the range of compound properties is far smaller than for a ...
Sep 25, 2007 · Special effort has been made to review a wide range of applications and emphasize cases when the use of polarizable force fields is important.