-
1دورية أكاديمية
المؤلفون: Emma J. Walker, Carlin J. Hamill, Rory Crean, Michael S. Connolly, Annmaree K. Warrender, Kirsty L. Kraakman, Erica J. Prentice, Alistair Steyn-Ross, Moira Steyn-Ross, Christopher R. Pudney, Marc W. van der Kamp, Louis A. Schipper, Adrian J. Mulholland, Vickery L. Arcus
مصطلحات موضوعية: Biophysics, Biochemistry, Sociology, Computational Biology, Astronomical and Space Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, thermophilic alcohol dehydrogenase, restricted conformational landscape, ray crystal structure, conformational landscape traversed, appreciable negative values, 10 å ), curved arrhenius plots, cooperative conformational transition, catalyzed reactions occur, cooperative conformational changes, conformational space along, conformational changes required, reaction coordinate ), fewer data points, activation heat capacity, transition state stabilization, transition state complex, wide temperature interval, transition state conformation, linear temperature dependence, reaction coordinate, heat capacity, transition state
-
2دورية أكاديميةThermodynamically Optimized Machine-Learned Reaction Coordinates for Hydrophobic Ligand Dissociation
المؤلفون: Eric R. Beyerle, Pratyush Tiwary
مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Neuroscience, Sociology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, thermodynamically optimized machine, reaction coordinates reveals, learned reaction coordinates, learned reaction coordinate, pocket sizes change, 60 sub, free energy profile, free energy change, hydrophobic ligand dissociation, hydrophobic pockets, pocket wetting, binding pocket, energy barrier, otherwise difficult, methane solvation, methane particle, intertwined contributions, individual contributions, enthalpic forces, direct importance, atom water
الإتاحة: https://doi.org/10.1021/acs.jpcb.3c08304.s001Test
https://figshare.com/articles/journal_contribution/Thermodynamically_Optimized_Machine-Learned_Reaction_Coordinates_for_Hydrophobic_Ligand_Dissociation/24981907Test -
3دورية أكاديمية
المؤلفون: Ruiyu Wang, Shams Mehdi, Ziyue Zou, Pratyush Tiwary
مصطلحات موضوعية: Biophysics, Medicine, Molecular Biology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, local ion density, length scales involved, generic small molecules, extremely difficult due, could offer insights, atom molecular dynamics, step nucleation mechanism, simulate nacl nucleation, even though nucleation, drive nacl nucleation, drive nucleation, nucleation mechanisms, investigating nucleation, drives nucleation, transition states, results reveal, reaction coordinates, reaction coordinate, protocol proposed, phase sampling, liquid states, function thereof, engineering problems
الإتاحة: https://doi.org/10.1021/acs.jpcb.3c06735.s001Test
https://figshare.com/articles/journal_contribution/Is_the_Local_Ion_Density_Sufficient_to_Drive_NaCl_Nucleation_from_the_Melt_and_Aqueous_Solution_/25050792Test -
4دورية أكاديمية
المؤلفون: Xin-Qiu Yao, Donald Hamelberg
مصطلحات موضوعية: Biophysics, Genetics, Developmental Biology, Infectious Diseases, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, using human pin1, potential dynamic basis, combined effect determines, biomolecules requires separating, advanced statistical technique, final allosteric output, allosteric modulation using, catalyzed reaction rate, related conformational dynamics, allosteric systems, allosteric regulation, allosteric effector, reaction kinetics, reaction dynamics, reaction coordinate, various enzyme, prospective applications, pharmaceutical sciences, modulated allosterically, microscopic description, methods developed, largely missing
الإتاحة: https://doi.org/10.1021/jacsau.3c00806.s001Test
https://figshare.com/articles/journal_contribution/Dissecting_the_Allosteric_Fine-Tuning_of_Enzyme_Catalysis/25150813Test -
5دورية أكاديمية
المؤلفون: Ryan E. Odstrcil, Prashanta Dutta, Jin Liu
مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, positively charged residues, closely packed cluster, nthl1 mutant demonstrates, stable ), closed, dna repair pathway, protein conformational changes, dna repair, conformational changes, unstable ), protein conformations, human nthl1, reaction coordinate, proteins rely, molecular mechanisms, many processes, linker could, genetic abnormalities, extremely challenging, enhanced sampling, better modulation
-
6دورية أكاديمية
المؤلفون: Renjie Zhao, Ziyue Zou, John D. Weeks, Pratyush Tiwary
مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Microbiology, Evolutionary Biology, Sociology, Virology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, three complementary techniques, simple physical picture, rare events governed, local molecular field, water understanding nucleation, step nucleation mechanism, primary crystal state, different time scales, range coulomb electrostatics, reaction coordinate obtained, nucleation processes obtained, aqueous solutions hamper, lmf treatment coupled, reaction coordinate, nucleation processes, crystal nucleation, aqueous solutions, metadynamics treatment, mediated nucleation, different interactions
الإتاحة: https://doi.org/10.1021/acs.jctc.3c01120.s001Test
https://figshare.com/articles/journal_contribution/Quantifying_the_Relevance_of_Long-Range_Forces_for_Crystal_Nucleation_in_Water/24792806Test -
7
المؤلفون: Banerjee, Amitava, Chakraborty, Sudip, Ahuja, Rajeev, 1965
المصدر: International journal of hydrogen energy. 45(43):22848-22854
مصطلحات موضوعية: Reaction coordinate, Hydrogen evolution reaction (HER), Mg3N2 monolayer, Charge transfer mechanism, Work function
وصف الملف: print
الوصول الحر: https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-281506Test
https://doi.org/10.1016/j.ijhydene.2020.06.158Test -
8دورية أكاديمية
المؤلفون: Xiaoliang Pan, Richard Van, Jingzhi Pu, Kwangho Nam, Yuezhi Mao, Yihan Shao
مصطلحات موضوعية: Biophysics, Biochemistry, Sociology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, free energy contributions, enzyme mechanistic studies, ab initio <, reaction free energy, chorismate mutase reaction, individual residue contributions, free energy barrier, reaction coordinate, readily obtained, mutant design, highly desirable, enzymatic reactions
الإتاحة: https://doi.org/10.1021/acs.jctc.3c00973.s001Test
https://figshare.com/articles/journal_contribution/Free_Energy_Profile_Decomposition_Analysis_for_QM_MM_Simulations_of_Enzymatic_Reactions/24538964Test -
9دورية أكاديمية
المؤلفون: Qingyang Zhou, Garrett Kukier, Igor Gordiy, Roald Hoffmann, Jeffrey I. Seeman, K. N. Houk
مصطلحات موضوعية: Biophysics, Genetics, Biotechnology, Developmental Biology, Computational Biology, Biological Sciences not elsewhere classified, thermally forbidden systems, thereby providing low, none !” lastly, intrinsic reaction coordinate, induce zwitterionic character, formally forbidden reactions, forbidden electrocyclic reactions, electrocyclic reactions, pericyclic reactions, “ violations, product orbitals, modeled trajectories, immediately thereafter, houk group, energy pathways, burgeoning influence, became known, also investigate
الوقت: 21st century view
الإتاحة: https://doi.org/10.1021/acs.joc.3c02103.s001Test
https://figshare.com/articles/journal_contribution/A_21st_Century_View_of_Allowed_and_Forbidden_Electrocyclic_Reactions/24913560Test -
10دورية أكاديمية
المؤلفون: Samanta, Suvadip, Mondal, Padmabati
المصدر: Chemphyschem ; ISSN:1439-7641
مصطلحات موضوعية: Kinetics, Tetrahydrobiopterin regeneration process, intrinsic reaction coordinate, thermodynamics, tunneling correction