نتائج البحث - "Mulholland, Adrian J."

المصدر: Mulholland , A J 2024 , Large-Scale Computing Opportunities and Challenges. A Report from a Supercomputing Task Force for BBSRC and MRC . Zenodo . https://doi.org/10.5281/zenodo.11079793

مصطلحات موضوعية: HPC

Relation: https://research-information.bris.ac.uk/en/publications/be734965-a9d1-4a35-9006-81138661c0bf

الاتاحة: https://hdl.handle.net/1983/be734965-a9d1-4a35-9006-81138661c0bf
https://research-information.bris.ac.uk/en/publications/be734965-a9d1-4a35-9006-81138661c0bf
https://doi.org/10.5281/zenodo.11079793

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4

Academic Journal

Protocols for Metallo- and Serine-β-Lactamase Free Energy Predictions: Insights from Cross-Class Inhibitors

المؤلفون: Güven, J. Jasmin, Hanževački, Marko, Kalita, Papu, Mulholland, Adrian J., Mey, Antonia S. J. S.

المصدر: Güven , J J , Hanževački , M , Kalita , P , Mulholland , A J & Mey , A S J S 2024 , ' Protocols for Metallo- and Serine-β-Lactamase Free Energy Predictions: Insights from Cross-Class Inhibitors ' , The Journal of Physical Chemistry B , vol. 128 , no. 50 , pp. 12416-12424 . https://doi.org/10.1021/acs.jpcb.4c06379

الاتاحة: https://hdl.handle.net/1983/8188da33-6b04-4f67-bd14-1459a24944c0
https://research-information.bris.ac.uk/en/publications/8188da33-6b04-4f67-bd14-1459a24944c0
https://doi.org/10.1021/acs.jpcb.4c06379

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5

Academic Journal

Epistasis arises from shifting the rate-limiting step during enzyme evolution of a β-lactamase

المؤلفون: Frøhlich, Christopher, Bunzel, H. Adrian, Buda, Karol, Mulholland, Adrian J., van der Kamp, Marc W., Johnsen, Pål Jarle, Leiros, Hanna-Kirsti S., Tokuriki, Nobuhiko

Relation: Nature Catalysis; info:eu-repo/grantAgreement/EC/EXCELLENT SCIENCE - European Research Council/101021207/EU/Predictive computational models for Enzyme Dynamics, Antimicrobial resistance, Catalysis and Thermoadaptation for Evolution and Design/PREDACTED/; FRIDAID 2262004; https://hdl.handle.net/10037/35166

الاتاحة: https://hdl.handle.net/10037/35166
https://doi.org/10.1038/s41929-024-01117-4

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6

Academic Journal

Dynamical responses predict a distal site that modulates activity in an antibiotic resistance enzyme

المؤلفون: Beer, Michael, Oliveira, A, Tooke, Catherine L, Hinchliffe, Philip, Li, Angie Tsz Yan, Balega, Balazs, Spencer, James, Mulholland, Adrian J

المصدر: Beer , M , Oliveira , A , Tooke , C L , Hinchliffe , P , Li , A T Y , Balega , B , Spencer , J & Mulholland , A J 2024 , ' Dynamical responses predict a distal site that modulates activity in an antibiotic resistance enzyme ' , Chemical Science , vol. 15 , no. 41 , pp. 17232-17244 . https://doi.org/10.1039/d4sc03295k

مصطلحات موضوعية: /dk/atira/pure/core/keywords/bcompb, name=BcompB, D-NEMD Simulations, Proteins, Allostery, Signal Propagation, Drug Resistance

الاتاحة: https://hdl.handle.net/1983/5631919f-558f-48cd-9503-bb96b76d5ecb
https://research-information.bris.ac.uk/en/publications/5631919f-558f-48cd-9503-bb96b76d5ecb
https://doi.org/10.1039/d4sc03295k

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7

Academic Journal

Decrypting allostery in membrane-bound K-Ras4B using complementary in silico approaches based on unbiased molecular dynamics simulations

المؤلفون: Castelli, Matteo, Marchetti, Filippo, Osuna, Sílvia, Oliveira, A, Mulholland, Adrian J, Serapian, Stefano, Colombo, Giorgio

المصدر: Castelli , M , Marchetti , F , Osuna , S , Oliveira , A , Mulholland , A J , Serapian , S & Colombo , G 2024 , ' Decrypting allostery in membrane-bound K-Ras4B using complementary in silico approaches based on unbiased molecular dynamics simulations ' , Journal of the American Chemical Society , vol. 146 , no. 1 , pp. 901-919 . https://doi.org/10.1021/jacs.3c11396

الاتاحة: https://hdl.handle.net/1983/0d935ac6-ce54-40c6-9c56-38d8a26b0012
https://research-information.bris.ac.uk/en/publications/0d935ac6-ce54-40c6-9c56-38d8a26b0012
https://doi.org/10.1021/jacs.3c11396

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8

Academic Journal

Diffusion mechanisms and preferential dynamics of promoter molecules in ZSM-5 zeolite

المؤلفون: Dunn, Josh, Crossley-Lewis, Joe M, McCluskey, Andrew R, Jackson, Fiona, Buda, Corneliu, Sunley, Glenn J, Mulholland, Adrian J, Allan, Neil L

المصدر: Dunn , J , Crossley-Lewis , J M , McCluskey , A R , Jackson , F , Buda , C , Sunley , G J , Mulholland , A J & Allan , N L 2024 , ' Diffusion mechanisms and preferential dynamics of promoter molecules in ZSM-5 zeolite ' , Catalysis Science and Technology , vol. 14 , no. 13 , pp. 3674-3681 . https://doi.org/10.1039/D4CY00506F

Relation: https://research-information.bris.ac.uk/en/publications/20e93c0c-1c32-4a0f-95d9-014e0dfbc191

الاتاحة: https://hdl.handle.net/1983/20e93c0c-1c32-4a0f-95d9-014e0dfbc191
https://research-information.bris.ac.uk/en/publications/20e93c0c-1c32-4a0f-95d9-014e0dfbc191
https://doi.org/10.1039/D4CY00506F

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9

Academic Journal

Cooperative Conformational Transitions Underpin the Activation Heat Capacity in the Temperature Dependence of Enzyme Catalysis

المؤلفون: Walker, Emma J, Hamill, Carlin J, Crean, Rory, Connolly, Michael S, Warrender, Annmaree K, Kraakman, Kirsty L, Prentice, Erica J, Steyn-Ross, Alistair, Steyn-Ross, Moira, Pudney, Christopher R, Van der Kamp, Marc W, Schipper, Louis A, Mulholland, Adrian J, Arcus, Vickery L

المصدر: Walker , E J , Hamill , C J , Crean , R , Connolly , M S , Warrender , A K , Kraakman , K L , Prentice , E J , Steyn-Ross , A , Steyn-Ross , M , Pudney , C R , Van der Kamp , M W , Schipper , L A , Mulholland , A J & Arcus , V L 2024 , ' Cooperative Conformational Transitions Underpin the Activation Heat Capacity in the Temperature Dependence of Enzyme Catalysis ' , ACS Catalysis , vol. 14 , no. 7 , pp. 4379-4394 ....

Relation: https://research-information.bris.ac.uk/en/publications/429ed12f-95a3-46e7-8945-e8379966a291

الاتاحة: https://hdl.handle.net/1983/429ed12f-95a3-46e7-8945-e8379966a291
https://research-information.bris.ac.uk/en/publications/429ed12f-95a3-46e7-8945-e8379966a291
https://doi.org/10.1021/acscatal.3c05584

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10

Academic Journal

Multilevel quantum mechanical calculations show the role of promoter molecules in the dehydration of methanol to dimethyl ether in H-ZSM-5

المؤلفون: Crossley-Lewis, Joe M, Dunn, Josh, Hickman, Isabel, Jackson, Fiona, Sunley, Glenn J, Buda, Corneliu, Mulholland, Adrian J, Allan, Neil L

المصدر: Crossley-Lewis , J M , Dunn , J , Hickman , I , Jackson , F , Sunley , G J , Buda , C , Mulholland , A J & Allan , N L 2024 , ' Multilevel quantum mechanical calculations show the role of promoter molecules in the dehydration of methanol to dimethyl ether in H-ZSM-5 ' , Physical Chemistry Chemical Physics , vol. 26 , no. 23 , pp. 16693-16707 . https://doi.org/10.1039/D3CP05987A

Relation: https://research-information.bris.ac.uk/en/publications/be36ef03-486b-41b9-a776-3f6ad4274caf

الاتاحة: https://hdl.handle.net/1983/be36ef03-486b-41b9-a776-3f6ad4274caf
https://research-information.bris.ac.uk/en/publications/be36ef03-486b-41b9-a776-3f6ad4274caf
https://doi.org/10.1039/D3CP05987A

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11

Academic Journal

Electric Fields Are a Key Determinant of Carbapenemase Activity in Class A β-Lactamases

المؤلفون: Jabeen, Hira, Beer, Michael, Spencer, James, Van der Kamp, Marc W, Bunzel, Adrian A, Mulholland, Adrian J

المصدر: Jabeen , H , Beer , M , Spencer , J , Van der Kamp , M W , Bunzel , A A & Mulholland , A J 2024 , ' Electric Fields Are a Key Determinant of Carbapenemase Activity in Class A β-Lactamases ' , ACS Catalysis , vol. 14 , no. 9 , pp. 7166-7172 . https://doi.org/10.1021/acscatal.3c05302

الاتاحة: https://hdl.handle.net/1983/11d4e4a2-86be-41a8-9883-e35b2510f1b1
https://research-information.bris.ac.uk/en/publications/11d4e4a2-86be-41a8-9883-e35b2510f1b1
https://doi.org/10.1021/acscatal.3c05302

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12

Academic Journal

Sire: An interoperability engine for prototyping algorithms and exchanging information between molecular simulation programs

المؤلفون: Woods, Christopher J., Hedges, Lester O., Mulholland, Adrian J., Malaisree, Maturos, Tosco, Paolo, Loeffler, Hannes H., Suruzhon, Miroslav, Burman, Matthew, Bariami, Sofia, Bosisio, Stefano, Calabro, Gaetano, Clark, Finlay, Mey, Antonia S. J. S., Michel, Julien

المصدر: Woods , C J , Hedges , L O , Mulholland , A J , Malaisree , M , Tosco , P , Loeffler , H H , Suruzhon , M , Burman , M , Bariami , S , Bosisio , S , Calabro , G , Clark , F , Mey , A S J S & Michel , J 2024 , ' Sire: An interoperability engine for prototyping algorithms and exchanging information between molecular simulation programs ' , The Journal of Chemical Physics , vol. 160 , 202503 . https://doi.org/10.1063/5.0200458

وصف الملف: application/pdf

الاتاحة: https://hdl.handle.net/1983/89fde046-e21d-4f96-83a0-cc40d117a799
https://research-information.bris.ac.uk/en/publications/89fde046-e21d-4f96-83a0-cc40d117a799
https://doi.org/10.1063/5.0200458
https://research-information.bris.ac.uk/ws/files/405010920/202503_1_5.0200458.pdf

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13

Academic Journal

Signal Propagation in the ATPase Domain of Mycobacterium tuberculosis DNA Gyrase from Dynamical-Nonequilibrium Molecular Dynamics Simulations

المؤلفون: Kamsri, Bundit, Kamsri, Pharit, Punkvang, Auradee, Chimprasit, Aunlika, Saparpakorn, Patchreenart, Hannongbua, Supa, Spencer, James, Oliveira, A Sofia F, Mulholland, Adrian J, Pungpo, Pornpan

المصدر: Kamsri , B , Kamsri , P , Punkvang , A , Chimprasit , A , Saparpakorn , P , Hannongbua , S , Spencer , J , Oliveira , A S F , Mulholland , A J & Pungpo , P 2024 , ' Signal Propagation in the ATPase Domain of Mycobacterium tuberculosis DNA Gyrase from Dynamical-Nonequilibrium Molecular Dynamics Simulations ' , Biochemistry , vol. 63 , no. 11 , pp. 1493–1504 . https://doi.org/10.1021/acs.biochem.4c00161

الاتاحة: https://hdl.handle.net/1983/c0065171-08e5-47e4-ac0f-7b1395b1be57
https://research-information.bris.ac.uk/en/publications/c0065171-08e5-47e4-ac0f-7b1395b1be57
https://doi.org/10.1021/acs.biochem.4c00161

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14

Academic Journal

Ligand-Based Virtual Screening for Discovery of Indole Derivatives as Potent DNA Gyrase ATPase Inhibitors Active against Mycobacterium tuberculosis and Hit Validation by Biological Assays

المؤلفون: Pakamwong, Bongkochawan, Thongdee, Paptawan, Kamsri, Bundit, Phusi, Naruedon, Taveepanich, Somjintana, Chayajarus, Kampanart, Kamsri, Pharit, Punkvang, Auradee, Hannongbua, Supa, Sangswan, Jidapa, Suttisintong, Khomson, Sureram, Sanya, Kittakoop, Prasat, Hongmanee, Poonpilas, Santanirand, Pitak, Leanpolchareanchai, Jiraporn, Spencer, James, Mulholland, Adrian J., Pungpo, Pornpan

المساهمون: Engineering and Physical Sciences Research Council, Thailand Science Research and Innovation, Thailand Graduate Institute of Science and Technology, Center of Excellence for Innovation in Chemistry, Royal Golden Jubilee (RGJ) Ph.D. Programme, H2020 European Research Council, Biotechnology and Biological Sciences Research Council

المصدر: Journal of Chemical Information and Modeling ; volume 64, issue 15, page 5991-6002 ; ISSN 1549-9596 1549-960X

الاتاحة: http://dx.doi.org/10.1021/acs.jcim.4c00511
https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c00511

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15

Report

IMPRESSION -- Prediction of NMR Parameters for 3-dimensional chemical structures using Machine Learning with near quantum chemical accuracy

المؤلفون: Gerrard, Will, Bratholm, Lars Andersen, Packer, Martin, Mulholland, Adrian J., Glowacki, David R., Butts, Craig P.

مصطلحات موضوعية: Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/1908.08501

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16

Report

Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking

المؤلفون: Deeks, Helen M., Walters, Rebecca K., Hare, Stephanie R., O'Connor, Michael B., Mulholland, Adrian J., Glowacki, David R.

مصطلحات موضوعية: Physics - Biological Physics, Physics - Computational Physics, Quantitative Biology - Biomolecules

URL الوصول: http://arxiv.org/abs/1908.07395

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17

Report

Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework

المؤلفون: O'Connor, Michael, Bennie, Simon J., Deeks, Helen M., Jamieson-Binnie, Alexander, Jones, Alex J., Shannon, Robin J., Walters, Rebecca, Mitchell, Thomas J., Mulholland, Adrian J., Glowacki, David R.

مصطلحات موضوعية: Physics - Chemical Physics, Computer Science - Human-Computer Interaction, Physics - Biological Physics, Physics - Physics Education

URL الوصول: http://arxiv.org/abs/1902.01827

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18

Report

Sampling molecular conformations and dynamics in a multi-user virtual reality framework

المؤلفون: Connor, Michael O, Deeks, Helen M., Dawn, Edward, Metatla, Oussama, Roudaut, Anne, Sutton, Matthew, Glowacki, Becca Rose, Sage, Rebecca, Tew, Philip, Wonnacott, Mark, Bates, Phil, Mulholland, Adrian J., Glowacki, David R.

المصدر: Science Advances, Jun 2018: Vol. 4, no. 6, eaat2731

مصطلحات موضوعية: Physics - Chemical Physics, Computer Science - Human-Computer Interaction, Physics - Biological Physics, Physics - Physics Education

URL الوصول: http://arxiv.org/abs/1801.02884

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19

Academic Journal

#COVIDisAirborne:AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol

المؤلفون: Dommer, Abigail, Casalino, Lorenzo, Kearns, Fiona, Rosenfeld, Mia, Wauer, Nicholas, Ahn, Surl-Hee, Russo, John, Oliveira, Sofia, Morris, Clare, Bogetti, Anthony, Trifan, Anda, Brace, Alexander, Sztain, Terra, Clyde, Austin, Ma, Heng, Chennubhotla, Chakra, Lee, Hyungro, Turilli, Matteo, Khalid, Syma, Tamayo-Mendoza, Teresa, Welborn, Matthew, Christensen, Anders, Smith, Daniel Ga, Qiao, Zhuoran, Sirumalla, Sai K, O'Connor, Michael, Manby, Frederick, Anandkumar, Anima, Hardy, David, Phillips, James, Stern, Abraham, Romero, Josh, Clark, David, Dorrell, Mitchell, Maiden, Tom, Huang, Lei, McCalpin, John, Woods, Christopher, Gray, Alan, Williams, Matt, Barker, Bryan, Rajapaksha, Harinda, Pitts, Richard, Gibbs, Tom, Stone, John, Zuckerman, Daniel M, Mulholland, Adrian J, Miller, Thomas, Jha, Shantenu, Ramanathan, Arvind, Chong, Lillian, Amaro, Rommie E

المصدر: Dommer , A , Casalino , L , Kearns , F , Rosenfeld , M , Wauer , N , Ahn , S-H , Russo , J , Oliveira , S , Morris , C , Bogetti , A , Trifan , A , Brace , A , Sztain , T , Clyde , A , Ma , H , Chennubhotla , C , Lee , H , Turilli , M , Khalid , S , Tamayo-Mendoza , T , Welborn , M , Christensen , A , Smith , D G , Qiao , Z , Sirumalla , ....

الاتاحة: https://hdl.handle.net/1983/f3704d7d-5a45-4e83-91b1-ee278403bb12
https://research-information.bris.ac.uk/en/publications/f3704d7d-5a45-4e83-91b1-ee278403bb12
https://doi.org/10.1101/2021.11.12.468428
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9527558/

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20

Academic Journal

Pyrazolones Potentiate Colistin Activity against MCR-1-Producing Resistant Bacteria:Computational and Microbiological Study

المؤلفون: Hanpaibool, Chonnikan, Ngamwongsatit, Natharin, Ounjai, Puey, Yotphan, Sirilata, Wolschann, Peter, Mulholland, Adrian J, Spencer, James, Rungrotmongkol, Thanyada

المصدر: Hanpaibool , C , Ngamwongsatit , N , Ounjai , P , Yotphan , S , Wolschann , P , Mulholland , A J , Spencer , J & Rungrotmongkol , T 2023 , ' Pyrazolones Potentiate Colistin Activity against MCR-1-Producing Resistant Bacteria : Computational and Microbiological Study ' , ACS Omega , vol. 8 , no. 9 , pp. 8366-8376 . https://doi.org/10.1021/acsomega.2c07165 , https://doi.org/10.1021/acsomega.2c07165

الاتاحة: https://hdl.handle.net/1983/39736146-bc77-4376-b85d-e49d779d8822
https://research-information.bris.ac.uk/en/publications/39736146-bc77-4376-b85d-e49d779d8822
https://doi.org/10.1021/acsomega.2c07165

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