Advanced polymeric dielectrics for high energy density applications
This article provides an overview of the present state-of-the-art pertaining to polymer
capacitor dielectrics appropriate for high electrostatic energy density applications. The …
capacitor dielectrics appropriate for high electrostatic energy density applications. The …
Basic ingredients of free energy calculations: a review
Methods to compute free energy differences between different states of a molecular system
are reviewed with the aim of identifying their basic ingredients and their utility when applied …
are reviewed with the aim of identifying their basic ingredients and their utility when applied …
1.14* CM1A-LBCC: localized bond-charge corrected CM1A charges for condensed-phase simulations
The quality of the 1.14* CM1A and 1.20* CM5 charge models was evaluated for calculations
of free energies of hydration. For a set of 426 neutral molecules, 1.14* CM1A and 1.20* CM5 …
of free energies of hydration. For a set of 426 neutral molecules, 1.14* CM1A and 1.20* CM5 …
The generalized Born/volume integral implicit solvent model: estimation of the free energy of hydration using London dispersion instead of atomic surface area
P Labute - Journal of computational chemistry, 2008 - Wiley Online Library
A new generalized Born model for estimating the free energy of hydration is presented. The
new generalized Born/volume integral (GB/VI) estimates the free energy of hydration as a …
new generalized Born/volume integral (GB/VI) estimates the free energy of hydration as a …
Methyl effects on protein–ligand binding
CS Leung, SSF Leung, J Tirado-Rives… - Journal of medicinal …, 2012 - ACS Publications
The effects of addition of a methyl group to a lead compound on biological activity are
examined. A literature analysis of> 2000 cases reveals that an activity boost of a factor of 10 …
examined. A literature analysis of> 2000 cases reveals that an activity boost of a factor of 10 …
Self-consistent reaction field model for aqueous and nonaqueous solutions based on accurate polarized partial charges
AV Marenich, RM Olson, CP Kelly… - Journal of Chemical …, 2007 - ACS Publications
A new universal continuum solvation model (where “universal” denotes applicable to all
solvents), called SM8, is presented. It is an implicit solvation model, also called a continuum …
solvents), called SM8, is presented. It is an implicit solvation model, also called a continuum …
Molecular modeling of organic and biomolecular systems using BOSS and MCPRO
An overview is provided of the capabilities for the current versions of the BOSS and MCPRO
programs for molecular modeling of organic and biomolecular systems. Recent applications …
programs for molecular modeling of organic and biomolecular systems. Recent applications …
Perspective on free-energy perturbation calculations for chemical equilibria
WL Jorgensen, LL Thomas - Journal of chemical theory and …, 2008 - ACS Publications
Background The calculation of free energy changes is fundamental for the thermodynamic
characterization of reaction pathways and chemical equilibria. The conventional …
characterization of reaction pathways and chemical equilibria. The conventional …
A polymer dataset for accelerated property prediction and design
Emerging computation-and data-driven approaches are particularly useful for rationally
designing materials with targeted properties. Generally, these approaches rely on identifying …
designing materials with targeted properties. Generally, these approaches rely on identifying …
Improving implicit solvent simulations: a Poisson-centric view
NA Baker - Current opinion in structural biology, 2005 - Elsevier
Recent developments in implicit solvent models may be compared in terms of accuracy and
computational efficiency. Based on improvements in the accuracy of generalized Born …
computational efficiency. Based on improvements in the accuracy of generalized Born …