Zobrazeno 1 - 10
of 319
pro vyhledávání: '"Adrian J Mulholland"'
Autor:
Ioannis Galdadas, Shen Qu, Ana Sofia F Oliveira, Edgar Olehnovics, Andrew R Mack, Maria F Mojica, Pratul K Agarwal, Catherine L Tooke, Francesco Luigi Gervasio, James Spencer, Robert A Bonomo, Adrian J Mulholland, Shozeb Haider
Publikováno v:
eLife, Vol 10 (2021)
Understanding allostery in enzymes and tools to identify it offer promising alternative strategies to inhibitor development. Through a combination of equilibrium and nonequilibrium molecular dynamics simulations, we identify allosteric effects and co
Externí odkaz:
https://doaj.org/article/7aac1beac51a40888c31f6d01e330204
Autor:
Helen M Deeks, Rebecca K Walters, Stephanie R Hare, Michael B O'Connor, Adrian J Mulholland, David R Glowacki
Publikováno v:
PLoS ONE, Vol 15, Iss 3, p e0228461 (2020)
Simulating drug binding and unbinding is a challenge, as the rugged energy landscapes that separate bound and unbound states require extensive sampling that consumes significant computational resources. Here, we describe the use of interactive molecu
Externí odkaz:
https://doaj.org/article/aba2e856f8de4d2a823980ea9b1932d7
Publikováno v:
PLoS ONE, Vol 10, Iss 8, p e0133372 (2015)
Large-scale conformational change is a common feature in the catalytic cycles of enzymes. Many enzymes function as homodimers with active sites that contain elements from both chains. Symmetric and anti-symmetric cooperative motions in homodimers can
Externí odkaz:
https://doaj.org/article/2a775d972a134ded8a22769c85988db8
Publikováno v:
PLoS Computational Biology, Vol 10, Iss 7, p e1003714 (2014)
Cytochrome P450 enzymes are found in all life forms. P450s play an important role in drug metabolism, and have potential uses as biocatalysts. Human P450s are membrane-bound proteins. However, the interactions between P450s and their membrane environ
Externí odkaz:
https://doaj.org/article/46b6511e53aa496abe4abdd625f84e3a
Autor:
Helen M. Deeks, Kirill Zinovjev, Jonathan Barnoud, Adrian J. Mulholland, Marc W. van der Kamp, David R. Glowacki
Publikováno v:
Scientific Reports, Vol 13, Iss 1, Pp 1-9 (2023)
Abstract We describe a two-step approach for combining interactive molecular dynamics in virtual reality (iMD-VR) with free energy (FE) calculation to explore the dynamics of biological processes at the molecular level. We refer to this combined appr
Externí odkaz:
https://doaj.org/article/60f7f91f6cae4fdcb4ced23c5de8bc8f
Autor:
Bundit Kamsri, Bongkochawan Pakamwong, Paptawan Thongdee, Naruedon Phusi, Pharit Kamsri, Auradee Punkvang, Sombat Ketrat, Patchreenart Saparpakorn, Supa Hannongbua, Jidapa Sangswan, Khomson Suttisintong, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Jiraporn Leanpolchareanchai, Kirsty E. Goudar, James Spencer, Adrian J. Mulholland, Pornpan Pungpo
Publikováno v:
Journal of Chemical Information and Modeling. 63:2707-2718
Autor:
Chonnikan Hanpaibool, Natharin Ngamwongsatit, Puey Ounjai, Sirilata Yotphan, Peter Wolschann, Adrian J. Mulholland, James Spencer, Thanyada Rungrotmongkol
Publikováno v:
ACS Omega. 8:8366-8376
Autor:
Paptawan Thongdee, Chayanin Hanwarinroj, Bongkochawan Pakamwong, Pharit Kamsri, Auradee Punkvang, Jiraporn Leanpolchareanchai, Sombat Ketrat, Patchreenart Saparpakorn, Supa Hannongbua, Kanchiyaphat Ariyachaokun, Khomson Suttisintong, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Galina V. Mukamolova, Rosemary A. Blood, Yuiko Takebayashi, James Spencer, Adrian J. Mulholland, Pornpan Pungpo
Publikováno v:
Journal of Chemical Information and Modeling. 62:6508-6518
Autor:
Juan Facundo Chrestia, Ana Sofia Oliveira, Adrian J. Mulholland, Timothy Gallagher, Isabel Bermúdez, Cecilia Bouzat
Publikováno v:
Molecular Neurobiology. 59:6076-6090
The α7 nicotinic acetylcholine receptor (nAChR) is present in neuronal and non-neuronal cells and has anti-inflammatory actions. Molecular dynamics simulations suggested that α7 nAChR interacts with a region of the SARS-CoV-2 spike protein (S), and
Publikováno v:
EMBO reports.