نتائج البحث - "Jas Kalayan"

المصدر: Journal of Computer-Aided Molecular Design
Falcioni, F, Kalayan, J & Henchman, R 2021, ' Energy-Entropy Prediction of Octanol-Water LogP of SAMPL7 N-Acyl Sulfonamide Bioisosters ', Journal of computer-aided molecular design, vol. 35, no. 7, pp. 831-840 . https://doi.org/10.1007/s10822-021-00401-w

مصطلحات موضوعية: Octanol, Octanols, LogP, Entropy, Degrees of freedom (physics and chemistry), Thermodynamics, SAMPL, Ligands, 010402 general chemistry, 01 natural sciences, Article, Force field (chemistry), Molecular dynamics, chemistry.chemical_compound, Quantum state, Manchester Institute of Biotechnology, Molecular dynamics simulation, 0103 physical sciences, Drug Discovery, Computer Simulation, Physical and Theoretical Chemistry, Entropy (energy dispersal), Physics, Sulfonamides, Energy, 010304 chemical physics, Proteins, Water, 1-Octanol, Conformational entropy, ResearchInstitutes_Networks_Beacons/manchester_institute_of_biotechnology, 0104 chemical sciences, Computer Science Applications, Solutions, Partition coefficient, Models, Chemical, chemistry, Solvents, Free energy method

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d8658c6fb79c944250ef707da59009c4
https://doi.org/10.1007/s10822-021-00401-w

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4

Machine learning of atomic forces from quantum mechanics: An approach based on pairwise interatomic forces

المؤلفون: Ismaeel Ramzan, Jas Kalayan, Linghan Kong, Richard A. Bryce, Neil A. Burton

المصدر: Ramzan, I, Kalayan, J, Kong, L, Bryce, R A & Burton, N A 2022, ' Machine learning of atomic forces from quantum mechanics: An approach based on pairwise interatomic forces ', International Journal of Quantum Chemistry . https://doi.org/10.1002/qua.26984

مصطلحات موضوعية: interatomic forces, machine learning, molecular dynamics simulation, quantum mechanics, Physical and Theoretical Chemistry, Condensed Matter Physics, artificial neural network, pairwise force decomposition, Atomic and Molecular Physics, and Optics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1b808f09b4338c87f5dc1bcfd8fac1e0
https://doi.org/10.1002/qua.26984

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5

Total free energy analysis of fully hydrated proteins

المؤلفون: Jas Kalayan, Arghya Chakravorty, Jim Warwicker, Richard H. Henchman

المصدر: ProteinsREFERENCES.

مصطلحات موضوعية: Structural Biology, Molecular Biology, Biochemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ce74e159ce44be628602bc3fe4a8d674
https://pubmed.ncbi.nlm.nih.gov/35964252

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6

Model for Counterion Binding and Charge Reversal on Protein Surfaces

المؤلفون: Jas Kalayan, Richard H. Henchman, Jim Warwicker

المصدر: Kalayan, J, Henchman, R H & Warwicker, J 2019, ' A Model for Counterion Binding and Charge Reversal on Protein Surfaces ', Molecular Pharmaceutics, vol. 17, no. 2, pp. 595-603 . https://doi.org/10.1021/acs.molpharmaceut.9b01047

مصطلحات موضوعية: Models, Molecular, Polymers, Protein Conformation, Surface Properties, Static Electricity, Pharmaceutical Science, 02 engineering and technology, Crystallography, X-Ray, 030226 pharmacology & pharmacy, Ion, 03 medical and health sciences, 0302 clinical medicine, Ion binding, Protein structure, Manchester Institute of Biotechnology, Drug Discovery, Side chain, Zeta potential, Humans, Amino Acid Sequence, Amino Acids, Databases, Protein, Ions, chemistry.chemical_classification, Electrostatic interactions, Protein Stability, Chemistry, Proteins, Charge (physics), Hydrogen-Ion Concentration, ResearchInstitutes_Networks_Beacons/manchester_institute_of_biotechnology, 021001 nanoscience & nanotechnology, Electrostatics, Polyelectrolytes, polyvalent ions, therapeutic protein stability, Solubility, Chemical physics, Molecular Medicine, Counterion, 0210 nano-technology, charge reversal, Protein Binding

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::73ed519adbb1e720812a0d7a05799723
https://doi.org/10.1021/acs.molpharmaceut.9b01047

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7

The Attraction of Water for Itself at Hydrophobic Quartz Interfaces

المؤلفون: Quinn A Besford, Jens-Uwe Sommer, Richard H. Henchman, Andrew J. Christofferson, Jas Kalayan

المصدر: Henchman, R 2020, ' The Attraction of Water for Itself at Hydrophobic Quartz Interfaces ', The Journal of Physical Chemistry B, vol. 124, no. 29, pp. 6369-6375 . https://doi.org/10.1021/acs.jpcb.0c04545

مصطلحات موضوعية: Range (particle radiation), Aqueous solution, 010304 chemical physics, Chemistry, 010402 general chemistry, 01 natural sciences, Attraction, 0104 chemical sciences, Surfaces, Coatings and Films, Hydrophobic effect, Molecular dynamics, Dipole, Chemical physics, 0103 physical sciences, Materials Chemistry, Molecule, Physical and Theoretical Chemistry, Quartz