المؤلفون: Javier Abellon-Ruiz, Kalyanashis Jana, Augustinas Silale, Andrew M. Frey, Arnaud Baslé, Matthias Trost, Ulrich Kleinekathöfer, Bert van den Berg

المصدر: Nature Communications, Vol 14, Iss 1, Pp 1-18 (2023)

مصطلحات موضوعية: Science

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2041-1723

URL الوصول: https://doaj.org/article/66f568ffb8ce4161879912f090b77640

المؤلفون: Smrithi Krishnan R, Kalyanashis Jana, Amina H. Shaji, Karthika S. Nair, Anjali Devi Das, Devika Vikraman, Harsha Bajaj, Ulrich Kleinekathöfer, Kozhinjampara R. Mahendran

المصدر: Nature Communications, Vol 13, Iss 1, Pp 1-13 (2022)

مصطلحات موضوعية: Science

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2041-1723

URL الوصول: https://doaj.org/article/00435f5b33224b8c8b398bd0b815eb65

المؤلفون: Kalyanashis Jana, Shibaji Ghosh, Padmaja D. Wakchaure, Tusar Bandyopadhyay, Bishwajit Ganguly

المصدر: ACS Omega, Vol 4, Iss 1, Pp 1311-1321 (2019)

مصطلحات موضوعية: Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2470-1343

URL الوصول: https://doaj.org/article/0e40a21eb03e4e28a56ede1d7c59ae68

المؤلفون: Surjit Bhai, Kalyanashis Jana, Bishwajit Ganguly

المصدر: ACS Omega, Vol 3, Iss 9, Pp 10945-10952 (2018)

مصطلحات موضوعية: Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2470-1343

URL الوصول: https://doaj.org/article/65f6d0d94501496a8a88e00591c0a1fa

المؤلفون: Kalyanashis Jana, Bishwajit Ganguly

المصدر: ACS Omega, Vol 3, Iss 7, Pp 8429-8439 (2018)

مصطلحات موضوعية: Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2470-1343

URL الوصول: https://doaj.org/article/09950df6583641eb811236dabc71433d

المؤلفون: Abhishek Acharya, Kalyanashis Jana, Ulrich Kleinekathöfer

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Pharmacology, Biotechnology, Immunology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, positively charged moiety, negative bacterial cells, good binding affinity, promoting conformational dynamics, appropriate charge distribution, l3 loop due, constriction loop l3, systematic chemical modifications, negatively charged residues, l3 loop, chemical modifications, l3 dynamics, l3 dynamic, net charge, charge profile, strong interactions, simulations suggest, present work, permeation process

Relation: https://figshare.com/articles/journal_contribution/Antibiotic_Charge_Profile_Determines_the_Extent_of_L3_Dynamics_in_OmpF_An_Expedited_Passage_for_Molecules_with_a_Positive_Charge/24774543

الاتاحة: https://doi.org/10.1021/acs.jpcb.3c04557.s005
https://figshare.com/articles/journal_contribution/Antibiotic_Charge_Profile_Determines_the_Extent_of_L3_Dynamics_in_OmpF_An_Expedited_Passage_for_Molecules_with_a_Positive_Charge/24774543

المؤلفون: Abhishek Acharya, Kalyanashis Jana, Dominik Gurvic, Ulrich Zachariae, Ulrich Kleinekathöfer

المصدر: Biophysical Journal.

مصطلحات موضوعية: Biophysics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::6584de55d33cc4bd026a015244eb984f
https://doi.org/10.1016/j.bpj.2023.03.035

المؤلفون: Debashis Sahu, Kalyanashis Jana, Anik Sen, Bishwajit Ganguly

المصدر: Journal of India Chemical Society, Vol. 95(Dec 2018), 1551-1558, (2018-12-01)

مصطلحات موضوعية: DFT, Diels-Alder reaction, distortion-interaction model, DNA-based hybride catalyst, enantioselectivity

Relation: https://doi.org/10.5281/zenodo.5644771; https://doi.org/10.5281/zenodo.5644772; oai:zenodo.org:5644772

الاتاحة: https://doi.org/10.5281/zenodo.5644772

المؤلفون: Javier Abellon-Ruiz, Kalyanashis Jana, Augustinas Silale, Andrew M. Frey, Arnaud Baslé, Matthias Trost, Ulrich Kleinekathöfer, Bert van den Berg

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::31d3532f220354e90f5cd3cff76a6332
https://doi.org/10.1101/2022.11.17.516869

المؤلفون: Kalyanashis Jana, Debaraj Mukherjee, Padmaja D. Wakchaure, Bishwajit Ganguly, Nazar Hussain

المصدر: Organic & Biomolecular Chemistry. 19:6353-6367

مصطلحات موضوعية: chemistry.chemical_classification, Diene, Glycal, Hydrogen, 010405 organic chemistry, Chemistry, Aryl, Organic Chemistry, chemistry.chemical_element, Sigmatropic reaction, 010402 general chemistry, 01 natural sciences, Biochemistry, Aryne, 0104 chemical sciences, Adduct, chemistry.chemical_compound, Computational chemistry, Physical and Theoretical Chemistry, Diels–Alder reaction

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::e5187ec609ecf0b95433065fe4e781ee
https://doi.org/10.1039/d1ob00408e

المؤلفون: Rukmankesh Mehra, Tom L. Blundell, Budheswar Dehury, Kasper Planeta Kepp, Kalyanashis Jana

المصدر: Jana, K, Mehra, R, Dehury, B, Blundell, T L & Kepp, K P 2020, ' Common mechanism of thermostability in small α-and β-proteins studied by molecular dynamics ', Proteins: Structure, Function, and Bioinformatics, vol. 88, no. 9, pp. 1233-1250 . https://doi.org/10.1002/prot.25897

مصطلحات موضوعية: Protein Conformation, alpha-Helical, Protein Folding, Hot Temperature, Molecular Dynamics Simulation, Biochemistry, Mice, 03 medical and health sciences, Molecular dynamics, Structural Biology, Escherichia coli, Native state, Animals, Humans, Protein Interaction Domains and Motifs, Molecular Biology, Protein secondary structure, Protein Unfolding, 030304 developmental biology, Thermostability, 0303 health sciences, biology, Protein Stability, Hydrogen bond, Chemistry, Thermus thermophilus, 030302 biochemistry & molecular biology, Geobacillus, Proteins, Hydrogen Bonding, biology.organism_classification, Rats, Kinetics, Sea Anemones, Villin headpiece, Unfolded protein response, Biophysics, Thermodynamics, Protein Conformation, beta-Strand, Chickens

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c89ae269bf9db309649ecfdd7fc0e693
https://doi.org/10.1002/prot.25897

المؤلفون: Bishwajit Ganguly, Tusar Bandyopadhyay, Shibaji Ghosh, Kalyanashis Jana, Padmaja D. Wakchaure

المصدر: Journal of Biomolecular Structure and Dynamics. 38:4635-4643

مصطلحات موضوعية: Quantum chemical, Structural Biology, Chemistry, Metadynamics, General Medicine, Computational biology, Molecular Biology, PreQ1 riboswitch

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::d2b6c90c31149324b3bd16ae991367ac
https://doi.org/10.1080/07391102.2019.1682675

المؤلفون: Padmaja D. Wakchaure, Kalyanashis Jana, Bishwajit Ganguly

المصدر: Journal of Biomolecular Structure and Dynamics. 38:3856-3866

مصطلحات موضوعية: Riboswitch, animal structures, Flavin Mononucleotide, medicine.drug_class, Riboflavin, 030303 biophysics, Antibiotics, Flavin mononucleotide, Molecular Dynamics Simulation, Ligands, 03 medical and health sciences, Molecular dynamics, chemistry.chemical_compound, Antibiotic resistance, Structural Biology, medicine, Humans, Molecular Biology, 0303 health sciences, food and beverages, General Medicine, Biochemistry, chemistry, Nucleic Acid Conformation

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::76840af05dcdf25ca07c89f4cced2ddd
https://doi.org/10.1080/07391102.2019.1665587

المؤلفون: Bishwajit Ganguly, Shibaji Ghosh, Padmaja D. Wakchaure, Kalyanashis Jana

المصدر: Journal of biomolecular structuredynamics. 40(11)

مصطلحات موضوعية: Galantamine, General Medicine, Pharmacology, Acetylcholinesterase, chemistry.chemical_compound, chemistry, Structural Biology, Docking (molecular), Alzheimer Disease, Catalytic triad, medicine, Choline, Cholinergic, Humans, Cholinesterase Inhibitors, Protons, Neurotransmitter, Molecular Biology, Acetylcholine, medicine.drug

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0742e0cbefb5a5f0a2f7059764e983cc
https://pubmed.ncbi.nlm.nih.gov/33382027

المؤلفون: Shibaji Ghosh, Bishwajit Ganguly, Kalyanashis Jana

المصدر: Physical Chemistry Chemical Physics. 21:13578-13589

مصطلحات موضوعية: Models, Molecular, medicine.drug_class, Stereochemistry, General Physics and Astronomy, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Catalysis, chemistry.chemical_compound, Alzheimer Disease, Catalytic Domain, mental disorders, medicine, Humans, Donepezil, Physical and Theoretical Chemistry, biology, Hydrolysis, Metadynamics, Active site, Hydrogen Bonding, 021001 nanoscience & nanotechnology, Acetylcholinesterase, 0104 chemical sciences, chemistry, Acetylcholinesterase inhibitor, Docking (molecular), biology.protein, Thermodynamics, Cholinergic, Cholinesterase Inhibitors, Crystallization, 0210 nano-technology, Acetylcholine, Protein Binding, medicine.drug

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0ae2e7def0250415c1be0e1e8ba8bc7d
https://doi.org/10.1039/c9cp02613d

المؤلفون: Bishwajit Ganguly, Shibaji Ghosh, Kalyanashis Jana, Tusar Bandyopadhyay, Padmaja D. Wakchaure

المصدر: ACS Omega, Vol 4, Iss 1, Pp 1311-1321 (2019)

مصطلحات موضوعية: Imidazopyridine, Proton, biology, Chemistry, medicine.drug_class, General Chemical Engineering, ATPase, Tenatoprazole, Proton-pump inhibitor, General Chemistry, Combinatorial chemistry, lcsh:Chemistry, Acid suppression, lcsh:QD1-999, medicine, biology.protein, medicine.drug

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0685a144f31b7263a77aede29c7f73d0
https://doaj.org/article/0e40a21eb03e4e28a56ede1d7c59ae68

المؤلفون: Kasper Planeta Kepp, Budheswar Dehury, Rukmankesh Mehra, Tom L. Blundell, Kalyanashis Jana

مصطلحات موضوعية: Molecular dynamics, Chemistry, Biophysics, Mechanism (sociology), Thermostability

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::629d0e7662a99edcf84a5b5f0345fa46
https://doi.org/10.1002/prot.25897/v2/response1

المؤلفون: Daipayan Sarkar, John Vant, Ulrich Kleinekathöfer, Sumit Mittal, Kalyanashis Jana, Christopher N. Rowley, Abhishek Singharoy, Shae-Lynn J. Lahey, Mrinal Shekhar, Barbara H. Munk

المصدر: J Chem Inf Model

مصطلحات موضوعية: Electron density, Materials science, Protein Conformation, General Chemical Engineering, Binding energy, Molecular Conformation, Library and Information Sciences, Molecular Dynamics Simulation, 01 natural sciences, Article, Molecular dynamics, 0103 physical sciences, 010304 chemical physics, Ligand, Resolution (electron density), Cryoelectron Microscopy, General Chemistry, Potential energy, Small molecule, 0104 chemical sciences, Computer Science Applications, 010404 medicinal & biomolecular chemistry, Microscopy, Electron, Density functional theory, Neural Networks, Computer, Biological system

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ff21d2e4f041762ebceb8f155cfaab38
https://europepmc.org/articles/PMC7311632/

المؤلفون: Kalyanashis Jana, Kasper Planeta Kepp

مصطلحات موضوعية: Molecular dynamics, Protein structure, Phase space, Benchmarking, Statistical physics, Protein tertiary structure, Force field (chemistry), Mathematics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dfbab53a8e92e3a25a3a002a85d3691e

المؤلفون: Kalyanashis Jana, M. Raju, Pabitra B. Chatterjee, Dhrubajyoti Mondal, Ratish R. Nair, Eringathodi Suresh, Bishwajit Ganguly

المصدر: Chemistry - A European Journal. 24:10721-10731

مصطلحات موضوعية: chemistry.chemical_classification, Aqueous solution, Hydrogen, 010405 organic chemistry, Cyanide, Organic Chemistry, Hydrogen cyanide, chemistry.chemical_element, Protonation, General Chemistry, 010402 general chemistry, 01 natural sciences, Aldehyde, Catalysis, 0104 chemical sciences, chemistry.chemical_compound, chemistry, Diamine, Polymer chemistry, Naked eye

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::09447f8c378114edfb99ca440266dfcf
https://doi.org/10.1002/chem.201800894