Molecular dynamics simulations reveal fundamental role of water as factor determining affinity of binding of b-blocker nebivolol to b2-adrenergic receptor

Karol Kaszuba; Tomasz Rog; Krysztof Bryl; Ilpo Vattulainen; Mikko Karttunen

doi:10.1021/jp909971f

Molecular dynamics simulations reveal fundamental role of water as factor determining affinity of binding of b-blocker nebivolol to b2-adrenergic receptor

Karol Kaszuba, Tomasz Rog, Krysztof Bryl, Ilpo Vattulainen, Mikko Karttunen

Research output: Contribution to journal › Article › Scientific › peer-review

28 Citations (Scopus)

Translated title of the contribution	Molecular dynamics simulations reveal fundamental role of water as factor determining affinity of binding of b-blocker nebivolol to b2-adrenergic receptor
Original language	English
Pages (from-to)	8374-8386
Journal	Journal of Physical Chemistry Part B
Volume	114
Issue number	25
DOIs	https://doi.org/10.1021/jp909971f
Publication status	Published - 2010
Publication type	A1 Journal article-refereed

Publication forum classification

Publication forum level 3

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10.1021/jp909971f

Cite this

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title = "Molecular dynamics simulations reveal fundamental role of water as factor determining affinity of binding of b-blocker nebivolol to b2-adrenergic receptor",

author = "Karol Kaszuba and Tomasz Rog and Krysztof Bryl and Ilpo Vattulainen and Mikko Karttunen",

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language = "English",

volume = "114",

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journal = "Journal of Physical Chemistry Part B",

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Molecular dynamics simulations reveal fundamental role of water as factor determining affinity of binding of b-blocker nebivolol to b2-adrenergic receptor. / Kaszuba, Karol; Rog, Tomasz; Bryl, Krysztof et al.

In: Journal of Physical Chemistry Part B, Vol. 114, No. 25, 2010, p. 8374-8386.

Research output: Contribution to journal › Article › Scientific › peer-review

TY - JOUR

T1 - Molecular dynamics simulations reveal fundamental role of water as factor determining affinity of binding of b-blocker nebivolol to b2-adrenergic receptor

AU - Kaszuba, Karol

AU - Rog, Tomasz

AU - Bryl, Krysztof

AU - Vattulainen, Ilpo

AU - Karttunen, Mikko

N1 - Contribution: organisation=fys,FACT1=1

PY - 2010

Y1 - 2010

U2 - 10.1021/jp909971f

DO - 10.1021/jp909971f

M3 - Article

SN - 1520-6106

VL - 114

SP - 8374

EP - 8386

JO - Journal of Physical Chemistry Part B

JF - Journal of Physical Chemistry Part B

IS - 25

ER -