Authors : Thirugnanasambandham I; Department of Pharmaceutics, JSS College of Pharmacy, JSS Academy of Higher Education & Research, Ooty, Nilgiris, Tamil Nadu, India.; Jupudi S

Subjects: Arthritis, Rheumatoid*/Arthritis, Rheumatoid*/Arthritis, Rheumatoid*/drug therapy ; Arthritis, Rheumatoid*/Arthritis, Rheumatoid*/Arthritis, Rheumatoid*/enzymology ; Protein-Arginine Deiminase Type 4*/Protein-Arginine Deiminase Type 4*/Protein-Arginine Deiminase Type 4*/antagonists & inhibitors

Source: The Biochemical journal [Biochem J] 2024 Oct 16; Vol. 481 (20), pp. 1379-1393.Publisher: Published by Portland Press on behalf of the Biochemical Society Country of Publication: England NLM ID: 2984726R Publication Model: Print Cited

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Permeation mechanisms of hydrogen peroxide and water through Plasma Membrane Intrinsic Protein aquaporins.

Authors : Chevriau J; Universidad de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Instituto de Química y Fisicoquímica Biológica (IQUIFIB), Buenos Aires, Argentina.; De Palma GZ

Subjects: Hydrogen Peroxide*/Hydrogen Peroxide*/Hydrogen Peroxide*/metabolism ; Aquaporins*/Aquaporins*/Aquaporins*/metabolism ; Aquaporins*/Aquaporins*/Aquaporins*/chemistry

Source: The Biochemical journal [Biochem J] 2024 Oct 02; Vol. 481 (19), pp. 1329-1347.Publisher: Published by Portland Press on behalf of the Biochemical Society Country of Publication: England NLM ID: 2984726R Publication Model: Print Cited

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Molecular insights of inhibition in sickle hemoglobin polymerization upon glutathionylation: hydrogen/deuterium exchange mass spectrometry and molecular dynamics simulation-based approach

Authors : Rajdeep Das; Amrita Mitra; Gopa Mitra

Subjects: 0303 health sciences; 03 medical and health sciences; Hemoglobin, Sickle

Source: Biochemical Journal. 475:2153-2166

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Molecular insights of inhibition in sickle hemoglobin polymerization upon glutathionylation: hydrogen/deuterium exchange mass spectrometry and molecular dynamics simulation-based approach.

Authors : Das, Rajdeep¹; Mitra, Amrita¹; Mitra, Gopa¹

Subjects: *Sickle cell anemia; *Polymerization; *Hemoglobins

Source: Biochemical Journal. 7/16/2018, Vol. 475 Issue 13, p2153-2166. 14p.

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Probing the importance of hydrogen bonds in the active site of the subtilisin nattokinase by site-directed mutagenesis and molecular dynamics simulation

Authors : Mao-qing Ye; Zhong-liang Zheng; Keng-chang Tai

Subjects: Models, Molecular; 0301 basic medicine; Binding Sites

Source: Biochemical Journal. 395:509-515

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Design of an adenosine phosphorylase by active-site modification of murine purine nucleoside phosphorylase: Enzyme kinetics and molecular dynamics simulation of Asn-243 and Lys-244 substitutions of purine nucleoside phosphorylase

Authors : R. Gang Yuan; Steven A. Litster; Jack P. Jenuth

Subjects: Models, Molecular; Aspartic Acid; 0303 health sciences

Source: Biochemical Journal. 344:585-592

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Enhanced plant-microbe remediation of PCBs in soil using enzyme modification technique combined with molecular docking and molecular dynamics.

Authors : Li M; He W; Li Y

Subjects: Biodegradation, Environmental* ; Molecular Docking Simulation* ; Molecular Dynamics Simulation*

Source: The Biochemical journal [Biochem J] 2021 May 28; Vol. 478 (10), pp. 1921-1941.Publisher: Published by Portland Press on behalf of the Biochemical Society Country of Publication: England NLM ID: 2984726R Publication Model: Print Cited

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Demonstration that 1-trans-epoxysuccinyl-l-leucylamido-(4-guanidino) butane (E-64) is one of the most effective low Mr inhibitors of trypsin-catalysed hydrolysis. Characterization by kinetic analysis and by energy minimization and molecular dynamics simulation of the E-64-β-trypsin complex

Authors : Keith Brocklehurst; Leo S. D. Caves; Suneal K. Sreedharan

Subjects: Models, Molecular; 0301 basic medicine; Molecular Structure

Source: Biochemical Journal. 316:777-786

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Molecular dynamics simulations and biochemical characterization of Pf14-3-3 and PfCDPK1 interaction towards its role in growth of human malaria parasite.

Authors : Jain R; Department of Life Sciences, School of Natural Sciences, Shiv Nadar University, Gautam Buddha Nagar, UP 201314, India.; Dey P

Subjects: Molecular Dynamics Simulation*; 14-3-3 Proteins/14-3-3 Proteins/14-3-3 Proteins/*metabolism ; Malaria, Falciparum/Malaria, Falciparum/Malaria, Falciparum/*parasitology

Source: The Biochemical journal [Biochem J] 2020 Jun 26; Vol. 477 (12), pp. 2153-2177.Publisher: Published by Portland Press on behalf of the Biochemical Society Country of Publication: England NLM ID: 2984726R Publication Model: Print Cited

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Interactions between motor domains in kinesin-14 Ncd - a molecular dynamics study.

Authors : Ludwiczak J; Laboratory of Bioinformatics, Nencki Institute of Experimental Biology, Pasteura 3, 02-093 Warsaw, Poland.; Laboratory of Structural Bioinformatics, Centre of New Technologies, University of Warsaw, Banacha 2c, 02-097 Warsaw, Poland.

Subjects: Molecular Dynamics Simulation* ; Protein Multimerization*; Drosophila Proteins/Drosophila Proteins/Drosophila Proteins/*chemistry

Source: The Biochemical journal [Biochem J] 2019 Sep 10; Vol. 476 (17), pp. 2449-2462. Date of Electronic Publication: 2019 Sep 10.Publisher: Published by Portland Press on behalf of the Biochemical Society Country of Publication: England NLM ID: 2984726R Publication Model: Electronic

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Revamped role for approved drug: integrative computational and biophysical analysis of saquinavir's peptidyl arginine deiminase 4 inhibition for rheumatoid arthritis.

Permeation mechanisms of hydrogen peroxide and water through Plasma Membrane Intrinsic Protein aquaporins.

Molecular insights of inhibition in sickle hemoglobin polymerization upon glutathionylation: hydrogen/deuterium exchange mass spectrometry and molecular dynamics simulation-based approach

Molecular insights of inhibition in sickle hemoglobin polymerization upon glutathionylation: hydrogen/deuterium exchange mass spectrometry and molecular dynamics simulation-based approach.

Probing the importance of hydrogen bonds in the active site of the subtilisin nattokinase by site-directed mutagenesis and molecular dynamics simulation

Design of an adenosine phosphorylase by active-site modification of murine purine nucleoside phosphorylase: Enzyme kinetics and molecular dynamics simulation of Asn-243 and Lys-244 substitutions of purine nucleoside phosphorylase

Enhanced plant-microbe remediation of PCBs in soil using enzyme modification technique combined with molecular docking and molecular dynamics.

Demonstration that 1-trans-epoxysuccinyl-l-leucylamido-(4-guanidino) butane (E-64) is one of the most effective low Mr inhibitors of trypsin-catalysed hydrolysis. Characterization by kinetic analysis and by energy minimization and molecular dynamics simulation of the E-64-β-trypsin complex

Molecular dynamics simulations and biochemical characterization of Pf14-3-3 and PfCDPK1 interaction towards its role in growth of human malaria parasite.

Interactions between motor domains in kinesin-14 Ncd - a molecular dynamics study.

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