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Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution.

K. Ranaghan, D. Shchepanovska, S. Bennie, N. Lawan, S. Macrae, J. Zurek, F. Manby, and A. Mulholland. J. Chem. Inf. Model., 59 (5): 2063-2078 (2019)

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Adrian P J Schulte

Heinrich J J Mieschendahl

Norbert J J Bock

J J M Ramakers

Ulrich J J Longerich

Other publications of authors with the same name

COVID19 - Computational Chemists Meet the Moment.A. Mulholland, and R. Amaro. J. Chem. Inf. Model., 60 (12): 5724-5726 (2020)Identification of the quinolinedione inhibitor binding site in Cdc25 phosphatase B through docking and molecular dynamics simulations.Y. Ge, M. van der Kamp, M. Malaisree, D. Liu, Y. Liu, and A. Mulholland. J. Comput. Aided Mol. Des., 31 (11): 995-1007 (2017)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.B. Pakamwong, P. Thongdee, B. Kamsri, N. Phusi, S. Taveepanich, K. Chayajarus, P. Kamsri, A. Punkvang, S. Hannongbua, J. Sangswan and 9 other author(s). J. Chem. Inf. Model., 64 (15): 5991-6002 (2024)Bioisosteric Design Identifies Inhibitors of Mycobacterium tuberculosis DNA Gyrase ATPase Activity.B. Kamsri, B. Pakamwong, P. Thongdee, N. Phusi, P. Kamsri, A. Punkvang, S. Ketrat, P. Saparpakorn, S. Hannongbua, J. Sangswan and 10 other author(s). J. Chem. Inf. Model., 63 (9): 2707-2718 (May 2023)#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol.A. Dommer, L. Casalino, F. Kearns, M. Rosenfeld, N. Wauer, S. Ahn, J. Russo, A. Oliveira, C. Morris, A. Bogetti and 42 other author(s). Int. J. High Perform. Comput. Appl., 37 (1): 28-44 (2023)Discovery of New and Potent InhA Inhibitors as Antituberculosis Agents: Structure-Based Virtual Screening Validated by Biological Assays and X-ray Crystallography.P. Kamsri, C. Hanwarinroj, N. Phusi, T. Pornprom, K. Chayajarus, A. Punkvang, N. Suttipanta, P. Srimanote, K. Suttisintong, C. Songsiriritthigul and 17 other author(s). J. Chem. Inf. Model., 60 (1): 226-234 (2020)QM/MM Molecular Modeling Reveals Mechanism Insights into Flavin Peroxide Formation in Bacterial Luciferase.N. Lawan, R. Tinikul, P. Surawatanawong, A. Mulholland, and P. Chaiyen. J. Chem. Inf. Model., 62 (2): 399-411 (2022)Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution.K. Ranaghan, D. Shchepanovska, S. Bennie, N. Lawan, S. Macrae, J. Zurek, F. Manby, and A. Mulholland. J. Chem. Inf. Model., 59 (5): 2063-2078 (2019)Limitations of Ligand-Only Approaches for Predicting the Reactivity of Covalent Inhibitors.A. Voice, G. Tresadern, H. van Vlijmen, and A. Mulholland. J. Chem. Inf. Model., 59 (10): 4220-4227 (2019)Sampling molecular conformations and dynamics in a multi-user virtual reality framework.M. O'Connor, H. Deeks, E. Dawn, O. Metatla, A. Roudaut, M. Sutton, B. Glowacki, R. Sage, P. Tew, M. Wonnacott and 3 other author(s). CoRR, (2018)

BibSonomy

Disambiguation of "Mulholland, Adrian J."

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Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution.

Please choose a person to relate this publication to

Adrian P J Schulte

Heinrich J J Mieschendahl

Norbert J J Bock

J J M Ramakers

Ulrich J J Longerich

Other publications of authors with the same name

Disambiguation

BibSonomy

Disambiguation of "Mulholland, Adrian J."

copydeleteadd this publication to your clipboardcommunity posthistory of this postURLDOIBibTeXEndNoteAPAChicagoDIN 1505HarvardMSOffice XML Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution.

Please choose a person to relate this publication to

Adrian P J Schulte

Heinrich J J Mieschendahl

Norbert J J Bock

J J M Ramakers

Ulrich J J Longerich

Other publications of authors with the same name

Disambiguation

copy delete add this publication to your clipboard
community post
history of this post
URL
DOI
BibTeX
EndNote
APA
Chicago
DIN 1505
Harvard
MSOffice XML

Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution.