Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development

Outi Salo-Ahen; Ida Alanko; Bhadane Rajendra; Alexandre M.J.J. Bonvin; Rodrigo  Vargas Honorato; Shakhawath Hossain; André Juffer; Aleksei Kabedev; Maija Lahtela-Kakkonen; Anders S. Larsen; Eveline Lescrinier; Parthiban Marimuthu; Muhammad Usman Mirza; Ghulam Mustafa; Ariane Nunes-Alves; Tatu Pantsar; Atefeh Saadabadi; Kalaimathy Singaravelu; Michiel Vanmeert

doi:10.3390/pr9010071

Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development

Outi Salo-Ahen^*, Ida Alanko, Bhadane Rajendra, Alexandre M.J.J. Bonvin^*, Rodrigo Vargas Honorato, Shakhawath Hossain, André Juffer, Aleksei Kabedev, Maija Lahtela-Kakkonen, Anders S. Larsen, Eveline Lescrinier, Parthiban Marimuthu, Muhammad Usman Mirza, Ghulam Mustafa, Ariane Nunes-Alves^*, Tatu Pantsar, Atefeh Saadabadi, Kalaimathy Singaravelu, Michiel Vanmeert

^*Corresponding author for this work

Research output: Contribution to journal › Review Article or Literature Review › peer-review

427 Citations (Scopus)

Original language	English
Article number	71
Number of pages	60
Journal	Processes
Volume	9
Issue number	1
DOIs	https://doi.org/10.3390/pr9010071
Publication status	Published - 30 Dec 2020
MoE publication type	A2 Review article in a scientific journal

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10.3390/pr9010071Licence: CC BY

Cite this

Salo-Ahen, O., Alanko, I., Rajendra, B., Bonvin, A. M. J. J., Vargas Honorato, R., Hossain, S., Juffer, A., Kabedev, A., Lahtela-Kakkonen, M., Larsen, A. S., Lescrinier, E., Marimuthu, P., Mirza, M. U., Mustafa, G., Nunes-Alves, A., Pantsar, T., Saadabadi, A., Singaravelu, K., & Vanmeert, M. (2020). Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development. Processes, 9(1), Article 71. https://doi.org/10.3390/pr9010071

@article{9d4f4f8576c846aaa90968ac816b2443,

title = "Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development",

keywords = "binding free energy, computational pharmaceutics, computer-aided drug design, conformational ensemble, drug formulations, drug targets, enhanced sampling methods, ligand binding kinetics, protein flexibility, membrane interactions",

author = "Outi Salo-Ahen and Ida Alanko and Bhadane Rajendra and Bonvin, \{Alexandre M.J.J.\} and \{Vargas Honorato\}, Rodrigo and Shakhawath Hossain and Andr{\'e} Juffer and Aleksei Kabedev and Maija Lahtela-Kakkonen and Larsen, \{Anders S.\} and Eveline Lescrinier and Parthiban Marimuthu and Mirza, \{Muhammad Usman\} and Ghulam Mustafa and Ariane Nunes-Alves and Tatu Pantsar and Atefeh Saadabadi and Kalaimathy Singaravelu and Michiel Vanmeert",

year = "2020",

month = dec,

day = "30",

doi = "10.3390/pr9010071",

language = "English",

volume = "9",

journal = "Processes",

issn = "2227-9717",

publisher = "MDPI",

number = "1",

}

Salo-Ahen, O , Alanko, I , Rajendra, B, Bonvin, AMJJ, Vargas Honorato, R, Hossain, S, Juffer, A, Kabedev, A, Lahtela-Kakkonen, M, Larsen, AS, Lescrinier, E, Marimuthu, P, Mirza, MU, Mustafa, G, Nunes-Alves, A, Pantsar, T, Saadabadi, A, Singaravelu, K & Vanmeert, M 2020, 'Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development', Processes, vol. 9, no. 1, 71. https://doi.org/10.3390/pr9010071

TY - JOUR

T1 - Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development

AU - Salo-Ahen, Outi

AU - Alanko, Ida

AU - Rajendra, Bhadane

AU - Bonvin, Alexandre M.J.J.

AU - Vargas Honorato, Rodrigo

AU - Hossain, Shakhawath

AU - Juffer, André

AU - Kabedev, Aleksei

AU - Lahtela-Kakkonen, Maija

AU - Larsen, Anders S.

AU - Lescrinier, Eveline

AU - Marimuthu, Parthiban

AU - Mirza, Muhammad Usman

AU - Mustafa, Ghulam

AU - Nunes-Alves, Ariane

AU - Pantsar, Tatu

AU - Saadabadi, Atefeh

AU - Singaravelu, Kalaimathy

AU - Vanmeert, Michiel

PY - 2020/12/30

Y1 - 2020/12/30

KW - binding free energy

KW - computational pharmaceutics

KW - computer-aided drug design

KW - conformational ensemble

KW - drug formulations

KW - drug targets

KW - enhanced sampling methods

KW - ligand binding kinetics

KW - protein flexibility

KW - membrane interactions

U2 - 10.3390/pr9010071

DO - 10.3390/pr9010071

M3 - Review Article or Literature Review

SN - 2227-9717

VL - 9

JO - Processes

JF - Processes

IS - 1

M1 - 71

ER -