المؤلفون: Timothy G. Harrison, Shirin Alexander (ORCID 0000-0002-4404-0026), Nick Barron, Jessica Bonham, Marisol Correa Ascencio, Andrew Chapman, Ben Cheesman, Matthew England, Jane Fletcher, Stephanie Flynn, Phyllis Fiadzomor, James Fothergill, Claudio Greco, Ash Griffith, Kate Hanford, Preeti Kaur, M. Anwar H. Khan (ORCID 0000-0001-7836-3344), Rebecca Ingle, Gordon Inglis, Adele Laurain, Emma Liddle, Marcus I. Medley, Ikenna Ndukwe (ORCID 0000-0003-2412-6970), Alison Rivett (ORCID 0000-0001-5995-8369), Rebecca Sage, Zoe Schnepp, Linda Sellou, Katherine E. Shaw, Steve Street, Godiraone Tatolo (ORCID 0000-0001-8873-2414), Rachel Wellington, Dudley E. Shallcross (ORCID 0000-0001-7614-9221)

المصدر: Journal of Chemical Education. 2023 100(11):4270-4278.

Peer Reviewed: Y

Page Count: 9

Descriptors: Graduate Study, Outreach Programs, Skill Development, Employment Potential, College Science, Chemistry, Foreign Countries, Program Effectiveness, Long Range Planning, Career Choice, STEM Careers, Partnerships in Education

مصطلحات جغرافية: United Kingdom (Bristol)

المؤلفون: Katherine E. Shaw, Christopher J. Woods, Adrian J. Mulholland

المصدر: The Journal of Physical Chemistry B. 119:997-1001

مصطلحات موضوعية: Models, Molecular, Monte Carlo method, Neuraminidase, Ligands, Molecular mechanics, QM/MM, Computational chemistry, Quantum mechanics, Materials Chemistry, Bound water, Molecule, Physical and Theoretical Chemistry, biology, Chemistry, Water, Orthomyxoviridae, Surfaces, Coatings and Films, Crystallography, biology.protein, Quantum Theory, Thermodynamics, Free energies, Monte Carlo Method, Protein Binding, Protein ligand

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d07562826b43ea74092ae967193e6ed9
https://doi.org/10.1021/jp506413j

المؤلفون: Katherine E. Shaw, Adrian J. Mulholland, Christopher J. Woods

المصدر: Burger's Medicinal Chemistry and Drug Discovery

مصطلحات موضوعية: Quantitative Biology::Subcellular Processes, QM/MM, Molecular dynamics, Field (physics), Computational chemistry, Chemistry, Chemical physics, Monte Carlo method, Electronic structure, Ligand (biochemistry), Molecular mechanics, Quantum

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::48f9ea7ca08f3be2af2ffd77053f8a00
https://doi.org/10.1002/0471266949.bmc143

المؤلفون: Christopher J. Woods, Adrian J. Mulholland, Katherine E. Shaw

المصدر: The Journal of Physical Chemistry Letters. 1:219-223

مصطلحات موضوعية: QM/MM, Chemistry, Quantum mechanics, Compatibility (mechanics), Monte Carlo method, Water model, Molecule, Thermodynamic integration, General Materials Science, Density functional theory, Physical and Theoretical Chemistry, Basis set

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::2238188f4245d991ac3886a31526f4cc
https://doi.org/10.1021/jz900096p

المؤلفون: Christopher J. Woods, Marc W. van der Kamp, Katherine E. Shaw, Adrian J. Mulholland

المصدر: Journal of The Royal Society Interface. 5:173-190

مصطلحات موضوعية: Models, Molecular, Scope (project management), Computer science, Molecular biophysics, Biomedical Engineering, Biophysics, Computational Biology, Bioengineering, Nanotechnology, Molecular simulation, Review, Biochemistry, Enzymes, Variety (cybernetics), Biomaterials, Quantum chemical modelling, Systems engineering, Quantum Theory, Computer Simulation, Molecular Biology, Simulation methods, Biotechnology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d3499fcf2c1fade545ed47bfd45571a9
https://doi.org/10.1098/rsif.2008.0105.focus

المؤلفون: Kittusamy Senthilkumar, Adrian J. Mulholland, Christopher J. Woods, Katherine E Shaw, Ulla Pentikäinen

المصدر: Journal of chemical theory and computation. 5(2)

مصطلحات موضوعية: Hydrogen, Hydrogen bond, Chemistry, chemistry.chemical_element, Thermodynamics, Electrostatics, Computer Science Applications, QM/MM, symbols.namesake, Deprotonation, Computational chemistry, symbols, Nucleic acid, Molecule, Physical and Theoretical Chemistry, van der Waals force

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e2451ee467b9719a38b9af78c0f141d4
https://pubmed.ncbi.nlm.nih.gov/26610113

المؤلفون: Elliott Moreton, Andrew M. White, Fabian Monrose, Katherine E. Shaw

المصدر: NSPW

مصطلحات موضوعية: Password, Password policy, Cognitive password, Biometrics, business.industry, Computer science, Internet privacy, Usability, Pronunciation, Computer security, computer.software_genre, USable, Authentication (law), business, computer

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::c7f265fdf2f201c8fc2b44b4c1b36d49
https://doi.org/10.1145/2683467.2683470

المؤلفون: Elliott Moreton, Fabian Monrose, Katherine E. Shaw, Andrew M. White

المصدر: Proceedings of the Annual Meetings on Phonology. 1

مصطلحات موضوعية: Communication, Computer science, Head (linguistics), business.industry, Stress (linguistics), General Earth and Planetary Sciences, Phonology, business, Word (group theory), Fork (software development), General Environmental Science

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::6ef3d907bc57d274c6f7ebb0f5a25d6b
https://doi.org/10.3765/amp.v1i1.45