Editing Molecular modelling (section)

== Applications ==
Molecular modelling methods are used routinely to investigate the structure, dynamics, surface properties, and thermodynamics of inorganic, biological, and polymeric systems. A large number of molecular models of force field are today readily available in databases.<ref>{{Cite journal |last1=Stephan |first1=Simon |last2=Horsch |first2=Martin T. |last3=Vrabec |first3=Jadran |last4=Hasse |first4=Hans |date=2019-07-03 |title=MolMod – an open access database of force fields for molecular simulations of fluids |url=https://www.tandfonline.com/doi/full/10.1080/08927022.2019.1601191 |journal=Molecular Simulation |language=en |volume=45 |issue=10 |pages=806–814 |doi=10.1080/08927022.2019.1601191 |s2cid=119199372 |issn=0892-7022|arxiv=1904.05206 }}</ref><ref>{{Cite journal |last1=Eggimann |first1=Becky L. |last2=Sunnarborg |first2=Amara J. |last3=Stern |first3=Hudson D. |last4=Bliss |first4=Andrew P. |last5=Siepmann |first5=J. Ilja |date=2014-01-02 |title=An online parameter and property database for the TraPPE force field |url=https://www.tandfonline.com/doi/full/10.1080/08927022.2013.842994 |journal=Molecular Simulation |language=en |volume=40 |issue=1–3 |pages=101–105 |doi=10.1080/08927022.2013.842994 |s2cid=95716947 |issn=0892-7022|url-access=subscription }}</ref> The types of biological activity that have been investigated using molecular modelling include [[protein folding]], [[enzyme]] [[catalysis]], protein stability, conformational changes associated with biomolecular function, and molecular recognition of proteins, [[DNA]], and membrane complexes.<ref>{{cite journal | vauthors = Lee J, Cheng X, Swails JM, Yeom MS, Eastman PK, Lemkul JA, Wei S, Buckner J, Jeong JC, Qi Y, Jo S, Pande VS, Case DA, Brooks CL, MacKerell AD, Klauda JB, Im W | display-authors = 6 | title = CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field | journal = Journal of Chemical Theory and Computation | volume = 12 | issue = 1 | pages = 405–13 | date = January 2016 | pmid = 26631602 | pmc = 4712441 | doi = 10.1021/acs.jctc.5b00935 }}</ref>