Artículos con órdenes de acceso público - Adrian MulhollandMás información
No disponibles en ningún lugar: 17
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Comparison of ab initio, DFT, and semiempirical QM/MM approaches for description of catalytic mechanism of hairpin ribozyme
V Mlynsky, P Banas, J Sponer, MW van der Kamp, AJ Mulholland, ...
Journal of Chemical Theory and Computation 10 (4), 1608-1622, 2014
Órdenes: UK Biotechnology and Biological Sciences Research Council, UK Engineering …
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Visible-light photoswitching of ligand binding mode suggests G-quadruplex DNA as a target for photopharmacology
MP O’Hagan, J Ramos-Soriano, S Haldar, S Sheikh, JC Morales, ...
Chemical Communications 56 (38), 5186-5189, 2020
Órdenes: UK Biotechnology and Biological Sciences Research Council, UK Engineering …
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Mechanism of C-terminal intein cleavage in protein splicing from QM/MM molecular dynamics simulations
JI Mujika, X Lopez, AJ Mulholland
Organic & biomolecular chemistry 10 (6), 1207-1218, 2012
Órdenes: Gobierno de España
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Trends in predicted chemoselectivity of cytochrome P450 oxidation: B3LYP barrier heights for epoxidation and hydroxylation reactions
P Rydberg, R Lonsdale, JN Harvey, AJ Mulholland, L Olsen
Journal of Molecular Graphics and Modelling 52, 30-35, 2014
Órdenes: UK Biotechnology and Biological Sciences Research Council, UK Engineering …
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Conformational change and ligand binding in the aristolochene synthase catalytic cycle
MW van der Kamp, J Sirirak, J Zurek, RK Allemann, AJ Mulholland
Biochemistry 52 (45), 8094-8105, 2013
Órdenes: UK Biotechnology and Biological Sciences Research Council, UK Engineering …
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Multiscale simulation approaches to modeling drug–protein binding
BR Jagger, SE Kochanek, S Haldar, RE Amaro, AJ Mulholland
Current opinion in structural biology 61, 213-221, 2020
Órdenes: US National Institutes of Health, UK Biotechnology and Biological Sciences …
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Combined quantum mechanics/molecular mechanics (QM/MM) simulations for protein–ligand complexes: free energies of binding of water molecules in influenza neuraminidase
CJ Woods, KE Shaw, AJ Mulholland
The Journal of Physical Chemistry B 119 (3), 997-1001, 2015
Órdenes: UK Biotechnology and Biological Sciences Research Council, UK Engineering …
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QM/MM modelling of drug-metabolizing enzymes
R Lonsdale, A J. Mulholland
Current Topics in Medicinal Chemistry 14 (11), 1339-1347, 2014
Órdenes: UK Biotechnology and Biological Sciences Research Council, UK Engineering …
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Combined quantum mechanics and molecular mechanics studies of enzymatic reaction mechanisms
J Ainsley, A Lodola, AJ Mulholland, CZ Christov, ...
Advances in protein chemistry and structural biology 113, 1-32, 2018
Órdenes: UK Biotechnology and Biological Sciences Research Council, UK Engineering …
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Analysis and assay of oseltamivir-resistant mutants of influenza neuraminidase via direct observation of drug unbinding and rebinding in simulation
CJ Woods, M Malaisree, B Long, S McIntosh-Smith, AJ Mulholland
Biochemistry 52 (45), 8150-8164, 2013
Órdenes: UK Biotechnology and Biological Sciences Research Council, UK Engineering …
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High-level QM/MM calculations support the concerted mechanism for Michael addition and covalent complex formation in thymidylate synthase
N Kaiyawet, R Lonsdale, T Rungrotmongkol, AJ Mulholland, ...
Journal of Chemical Theory and Computation 11 (2), 713-722, 2015
Órdenes: UK Biotechnology and Biological Sciences Research Council, UK Engineering …
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Non-adiabatic reactions: general discussion
SC Althorpe, N Ananth, G Angulo, RD Astumian, V Beniwal, J Blumberger, ...
Faraday Discussions 195, 311-344, 2016
Órdenes: UK Biotechnology and Biological Sciences Research Council
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QM/MM simulations indicate that Asp185 is the likely catalytic base in the enzymatic reaction of HIV-1 reverse transcriptase
T Rungrotmongkol, AJ Mulholland, S Hannongbua
MedChemComm 5 (5), 593-596, 2014
Órdenes: UK Engineering and Physical Sciences Research Council
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QM/MM molecular modeling reveals mechanism insights into flavin peroxide formation in bacterial luciferase
N Lawan, R Tinikul, P Surawatanawong, AJ Mulholland, P Chaiyen
Journal of Chemical Information and Modeling 62 (2), 399-411, 2022
Órdenes: UK Biotechnology and Biological Sciences Research Council, UK Engineering …
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The reaction mechanism of Zika virus NS2B/NS3 serine protease inhibition by dipeptidyl aldehyde: a QM/MM study
B Nutho, AJ Mulholland, T Rungrotmongkol
Physical Chemistry Chemical Physics 21 (27), 14945-14956, 2019
Órdenes: UK Biotechnology and Biological Sciences Research Council, UK Engineering …
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New methods: general discussion
G Angulo, RD Astumian, V Beniwal, PG Bolhuis, C Dellago, J Ellis, ...
Faraday discussions 195, 521-556, 2016
Órdenes: UK Biotechnology and Biological Sciences Research Council
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Bioisosteric Design Identifies Inhibitors of Mycobacterium tuberculosis DNA Gyrase ATPase Activity
B Kamsri, B Pakamwong, P Thongdee, N Phusi, P Kamsri, A Punkvang, ...
Journal of Chemical Information and Modeling 63 (9), 2707-2718, 2023
Órdenes: UK Biotechnology and Biological Sciences Research Council, UK Engineering …
Disponibles en algún lugar: 178
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Combined quantum mechanics/molecular mechanics (QM/MM) methods in computational enzymology
MW van der Kamp, AJ Mulholland
Biochemistry 52 (16), 2708-2728, 2013
Órdenes: US National Institutes of Health, UK Biotechnology and Biological Sciences …
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Free fatty acid binding pocket in the locked structure of SARS-CoV-2 spike protein
C Toelzer, K Gupta, SKN Yadav, U Borucu, AD Davidson, ...
Science 370 (6517), 725-730, 2020
Órdenes: UK Biotechnology and Biological Sciences Research Council, UK Engineering …
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On the temperature dependence of enzyme-catalyzed rates
VL Arcus, EJ Prentice, JK Hobbs, AJ Mulholland, MW Van der Kamp, ...
Biochemistry 55 (12), 1681-1688, 2016
Órdenes: UK Biotechnology and Biological Sciences Research Council, UK Engineering …
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