Toward More Accurate Model Intermolecular Potentials for Organic Molecules

Price, Sarah L.

doi:10.1002/9780470125915.ch4

Cited by 38 publications

(19 citation statements)

References 175 publications

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“…A great deal of chemical insight, experimental data and simulation work goes into building the force fields used in molecular modelling, for examples see [9,10,53,305,394] and the references therein. The potential U that appears here is much different than U P that occurs in Schrödinger's equation (which governed the repulsive and attractive interactions of elementary particles).…”

Section: Classical Mechanics Modelsmentioning

confidence: 99%

Molecular Dynamics

Leimkuhler¹,

Matthews²

2015

Interdisciplinary Applied Mathematics

170

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Problems in engineering, computational science, and the physical and biological sciences are using increasingly sophisticated mathematical techniques. Thus, the bridge between the mathematical sciences and other disciplines is heavily traveled. The correspondingly increased dialog between the disciplines has led to the establishment of the series: Interdisciplinary Applied Mathematics.The purpose of this series is to meet the current and future needs for the interaction between various science and technology areas on the one hand and mathematics on the other. This is done, firstly, by encouraging the ways that mathematics may be applied in traditional areas, as well as point towards new and innovative areas of applications; and, secondly, by encouraging other scientific disciplines to engage in a dialog with mathematicians outlining their problems to both access new methods and suggest innovative developments within mathematics itself.The series will consist of monographs and high-level texts from researchersworking on the interplay between mathematics and other fields of science and technology.More information about this series at

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Section: Classical Mechanics Modelsmentioning

confidence: 99%

Molecular Dynamics

Leimkuhler¹,

Matthews²

2015

Interdisciplinary Applied Mathematics

170

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“…12) Non-bonded interactions are relatively weak and are generally treated as isotropic, although a more realistic interpretation may require the inclusion of anisotropicity in the treatment. 13) Hydrogen bonds, the energies of which are in the range of 1-10 kcal/ mol, are anisotropic and directional.…”

Section: Forces Responsible For Cr Ystal Packingmentioning

confidence: 99%

Relationship between the Structure and Properties of Pharmaceutical Crystals

Sheth

Grant

2005

KONA

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The majority of drug products are solid dosage forms, most of which contain the drug substance in the crystalline state. This review considers the forces responsible for crystal packing, the various types of pharmaceutical crystals, and the methods used to determine the structure of pharmaceutical crystals. These topics provide background for the main thrust, which focuses on the importance of studying the structure of pharmaceutical crystals with particular stress on phase changes of crystal forms of drugs during pharmaceutical processing and implications of different solid forms of drugs on its mechanical properties. The present review does not consider pharmaceutical co-crystals, which could be the subject of another review.

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“…Several force fields that employ distributed multipoles and use explicit polarization (or are QM based using simpliefied MO schemes) have been proposed including AMOEBA, SIBFA, EFP, X-Pol, mDC and NEMO among others [Hermida-Ramón et al (2003); Gresh et al (2007); Ponder et al (2010); Day et al (1996); Xie and Gao (2007); Xie et al (2009); Mills and Popelier (2012); Popelier (2012); Giese et al (2013); Babin et al (2014); Giese et al (2014)]. The use of distributed multipoles results in an improved description of the charge density anisotropy and provides more accurate electrostatic interactions [Stone (2000); Price (1999); Popelier (2000); Kosov and Popelier (2000); Popelier et al (2001a); Popelier and Kosov (2001); McDaniel and Schmidt (2014)]. However, distributed multipoles suffer from one drawback since they cannot describe the overlap of charge density as two molecules get close to each other.…”

Section: Introductionmentioning

confidence: 99%

Multipolar Force Fields for Atomistic Simulations

Piquemal

Cisneros

2016

Many-Body Effects and Electrostatics in Biomolecules

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PSP Book-9in x 6in GEM˙chapter 2 Status of the GEM Force Field fields combining GEM with polarizable force fields. GEM* combines the Coulomb and exchange-repulsion terms from GEM with the polarization, van der Waals (modified) and bonded terms from AMOEBA. We have also introduced a multi-scale implementation denoted S/G-1 that combines GEM and SIBFA demonstrating the advantage of the incorporation of the electron density force field when applied to the description of metals in biomolecular systems. Overall, the GEM framework and its hybrid approaches offer a new strategy for molecular dynamics with enhanced accuracy at a cost that will enable the possibility of adequate sampling.

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Toward More Accurate Model Intermolecular Potentials for Organic Molecules

Cited by 38 publications

References 175 publications

Molecular Dynamics

Molecular Dynamics

Relationship between the Structure and Properties of Pharmaceutical Crystals

Multipolar Force Fields for Atomistic Simulations

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