Author of the publication

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.

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)

Please choose a person to relate this publication to

To differ between persons with the same name, the academic degree and the title of an important publication will be displayed. You can also use the button next to the name to display some publications already assigned to the person.

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

Virtual Screening Identifies Novel and Potent Inhibitors of Mycobacterium tuberculosis PknB with Antibacterial Activity.P. Thongdee, C. Hanwarinroj, B. Pakamwong, P. Kamsri, A. Punkvang, J. Leanpolchareanchai, S. Ketrat, P. Saparpakorn, S. Hannongbua, K. Ariyachaokun and 11 other author(s). J. Chem. Inf. Model., 62 (24): 6508-6518 (2022)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)Biomolecular Simulations in the Time of COVID-19, and After.R. Amaro, and A. Mulholland. Comput. Sci. Eng., 22 (6): 30-36 (2020)Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector-based embedding approach.O. Douglas-Gallardo, I. Shepherd, S. Bennie, K. Ranaghan, A. Mulholland, and E. Vöhringer-Martinez. J. Comput. Chem., 41 (24): 2151-2157 (2020)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)An Efficient Computational Assay for β-Lactam Antibiotic Breakdown by Class A β-Lactamases.V. Hirvonen, K. Hammond, E. Chudyk, M. Limb, J. Spencer, A. Mulholland, and M. van der Kamp. J. Chem. Inf. Model., 59 (8): 3365-3369 (2019)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)Simulations of Shikimate Dehydrogenase from Mycobacterium tuberculosis in Complex with 3-Dehydroshikimate and NADPH Suggest Strategies for MtbSDH Inhibition.A. Punkvang, P. Kamsri, A. Mulholland, J. Spencer, S. Hannongbua, and P. Pungpo. J. Chem. Inf. Model., 59 (4): 1422-1433 (2019)#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)

BibSonomy

Disambiguation of "Mulholland, Adrian J."

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.

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.