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...s, it is the application of the '''Metropolis Monte Carlo simulation''' to molecular systems. It is therefore also a particular subset of the more general [[Monte Carlo method in statistical physics]]. ...

...The rings kept rigid or imposed via additional restraints. ICM is used for modelling peptides and interactions with [[Substrate (biochemistry)|substrate]]s and ==Software== ...

[[Image:Hardware-accelerated-molecular-modeling.png|thumb|Modeling of ionic liquid]] ...allest individual unit (a [[molecular mechanics]] approach), or explicitly modelling protons and neutrons with their quarks, anti-quarks and gluons and electron ...

{{about|a computer program for molecular dynamics||Tinker (disambiguation)}} {{Infobox software ...

...method.<ref name=ercolessi>[http://www.fisica.uniud.it/~ercolessi/md/md/ A molecular dynamics primer] {{Webarchive|url=https://web.archive.org/web/2015011101485 ...|integration]] (using e.g. [[Romberg's_method|Romberg method]] and [[Monte Carlo integration]]) ...

...ibed by Lee & Richards in 1971 and is sometimes called the '''Lee-Richards molecular surface'''.<ref name="Lee">{{cite journal | last1 = Lee | first1 = B | last ...l |vauthors=Klenin K, Tristram F, Strunk T, Wenzel W |title=Derivatives of molecular surface area and volume: Simple and exact analytical formulas|journal=Journ ...

{{Short description|Molecular dynamics software program}} {{Infobox software ...

{{Short description|Use of classical mechanics to model molecular systems}} ...of the nuclear coordinates using [[Force field (chemistry)|force field]]s. Molecular mechanics can be used to study molecule systems ranging in size and complex ...

...m chemistry is also concerned with the computation of quantum effects on [[molecular dynamics]] and [[chemical kinetics]]. ...ation regarding the [[Quantization (physics)|quantization]] of energy on a molecular scale can be obtained. Common methods are [[infra-red (IR) spectroscopy]], ...

{{short description|Process of mathematical modelling, performed on a computer}} [[File:Molecular simulation process.svg|400px|thumb|Process of building a computer model, an ...

'''Coalescent theory''' is a [[Scientific modelling|model]] of how [[allele]]s sampled from a [[population]] may have originate ==Software== ...

...ells and their physical constraints | journal = Progress in Biophysics and Molecular Biology | volume = 122 | issue = 1 | pages = 58–69 | date = October 2016 | ..., Hodge T, Enyedi A | title = Mathematical biology modules based on modern molecular biology and modern discrete mathematics | journal = CBE: Life Sciences Educ ...

...the atom or molecule is a closed-shell system with all orbitals (atomic or molecular) doubly occupied. [[Open shell|Open-shell]] systems, where some of the elec * The [[Born–Oppenheimer approximation]] is inherently assumed. The full molecular wave function is actually a function of the coordinates of each of the nucl ...

.... Scientists and engineers develop [[computer programs]] and [[application software]] that model systems being studied and run these programs with various sets ...by exerting it through its inputs<ref>{{Cite book|title=Continuous System Modelling|last=Cellier|first=François|year=1999}}</ref> and a [[Computer model|model] ...

{{About|chemistry software|other software|Spartan (disambiguation)}} {{Infobox software ...

...ze, whereas SAS can be used for small molecules as well as for large multi-molecular assemblies. Solid-State NMR is still an indispensable tool for determining ...curves computed from atomic models of twenty-five different proteins with molecular masses between 10 and 300 kDa.]] ...

{{Infobox software ...latform for many other applications in areas as diverse as [[medicine]], [[molecular biology]], [[mathematics]], [[linguistics]], [[climatology]], [[environment ...

...tion of chemicals|other uses of computers in chemistry|:Category:Chemistry software}} ...=2021-09-07 |title=Rovibrational spin-averaged transitions in the hydrogen molecular ions |url=https://link.aps.org/doi/10.1103/PhysRevA.104.032806 |journal=Phy ...

* [[Atom (text editor)|Atom]], an [[Open-source software|open source]] [[cross-platform]] IDE with [[autocomplete]], help and more P * [[Eclipse (software)|Eclipse]] ,with the Pydev plug-in. Eclipse supports many other languages a ...

...ections of non-numerical information, such as files and lines of code in [[software system]]s, [[library]] and bibliographic [[database]]s, networks of relatio ...tically. Unlike scanline and casting, ray tracing is almost always a Monte Carlo technique, that is one based on averaging a number of randomly generated sa ...