Special Issue “Role of Molecular Dynamics Simulations and Related Methods in Drug Discovery”

Huanxiang Liu

doi:10.3390/ijms27010264

Special Issue “Role of Molecular Dynamics Simulations and Related Methods in Drug Discovery”

Huanxiang Liu

Faculty of Applied Sciences

Research output: Contribution to journal › Editorial

Abstract

Molecular dynamics (MD) simulations and related computational methodologies-such as binding free energy calculations and Markov state models-have become indispensable tools in modern drug discovery [...].

Original language	English
Article number	264
Journal	International Journal of Molecular Sciences
Volume	27
Issue number	1
DOIs	https://doi.org/10.3390/ijms27010264
Publication status	Published - Jan 2026

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title = "Special Issue “Role of Molecular Dynamics Simulations and Related Methods in Drug Discovery”",

abstract = "Molecular dynamics (MD) simulations and related computational methodologies-such as binding free energy calculations and Markov state models-have become indispensable tools in modern drug discovery [...].",

author = "Huanxiang Liu",

year = "2026",

month = jan,

doi = "10.3390/ijms27010264",

language = "English",

volume = "27",

journal = "International Journal of Molecular Sciences",

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N2 - Molecular dynamics (MD) simulations and related computational methodologies-such as binding free energy calculations and Markov state models-have become indispensable tools in modern drug discovery [...].

AB - Molecular dynamics (MD) simulations and related computational methodologies-such as binding free energy calculations and Markov state models-have become indispensable tools in modern drug discovery [...].

UR - https://www.scopus.com/pages/publications/105027166033

U2 - 10.3390/ijms27010264

DO - 10.3390/ijms27010264

M3 - Editorial

C2 - 41516141

AN - SCOPUS:105027166033

SN - 1661-6596

VL - 27

JO - International Journal of Molecular Sciences

JF - International Journal of Molecular Sciences

IS - 1

M1 - 264

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Special Issue “Role of Molecular Dynamics Simulations and Related Methods in Drug Discovery”

Abstract

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