Journal of Biomolecular Structure and Dynamics, Volume 38, Issue 17 (2020)

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Journal of Biomolecular Structure and Dynamics, Volume 38, Issue 17 (2020)

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Research Articles

Article
Synthesis, DNA/BSA binding studies and in vitro biological assay of nickel(II) complexes incorporating tridentate aroylhydrazone and triphenylphosphine ligands
Yun Li, Yueqin Li, Nana Wang, Dong Lin, Xiaohui Liu, Yong Yang & Qinwei Gao
Pages: 4977-4996
Published online: 27 Nov 2019
AbstractforSynthesis, DNA/BSA binding studies and in vitro biological assay of nickel(II) complexes incorporating tridentate aroylhydrazone and triphenylphosphine ligands | Full Text | References | PDF (5.7 MB) | EPUB
  • 496 Views
  • 16 CrossRef citations
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Article
Identification of peptidomimetic compounds as potential inhibitors against MurA enzyme of Mycobacterium tuberculosis
Prateek Kumar, Kumar Udit Saumya & Rajanish Giri
Pages: 4997-5013
Published online: 04 Dec 2019
AbstractforIdentification of peptidomimetic compounds as potential inhibitors against MurA enzyme of Mycobacterium tuberculosis | Full Text | References | PDF (4.5 MB) | EPUB
  • 505 Views
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Article
Exploration of the effects of sequence variations between HIV-1 and HIV-2 proteases on their three-dimensional structures
Dhoha Triki, Maxime Kermarrec, Benoît Visseaux, Diane Descamps, Delphine Flatters, Anne-Claude Camproux & Leslie Regad
Pages: 5014-5026
Published online: 27 Dec 2019
AbstractforExploration of the effects of sequence variations between HIV-1 and HIV-2 proteases on their three-dimensional structures | Full Text | References | PDF (3.4 MB) | EPUB | Supplemental
  • 202 Views
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Article
Delineating the conformational dynamics of intermediate structures on the unfolding pathway of β-lactoglobulin in aqueous urea and dimethyl sulfoxide
Ruhar Singh, Naveen Kumar Meena, Trishala Das, Ravi Datta Sharma, Amresh Prakash & Andrew M. Lynn
Pages: 5027-5036
Published online: 27 Nov 2019
AbstractforDelineating the conformational dynamics of intermediate structures on the unfolding pathway of β-lactoglobulin in aqueous urea and dimethyl sulfoxide | Full Text | References | PDF (2.3 MB) | EPUB | Supplemental
  • 269 Views
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Article
Detecting antimicrobial peptides by exploring the mutual information of their sequences
Vijay Tripathi & Pooja Tripathi
Pages: 5037-5043
Published online: 18 Dec 2019
AbstractforDetecting antimicrobial peptides by exploring the mutual information of their sequences | Full Text | References | PDF (1,009.7 KB) | EPUB
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Articles

Article
Understanding the dual mechanism of bioactive peptides targeting the enzymes involved in Renin Angiotensin System (RAS): An in-silico approach
Seshan Gunalan, Kanagasabai Somarathinam, Jayanti Bhattacharya, Shantkriti Srinivasan, S. M. Jaimohan, Ravi Manoharan, Sowmya Ramachandran, Sekar Kanagaraj & Gugan Kothandan
Pages: 5044-5061
Published online: 03 Dec 2019
AbstractforUnderstanding the dual mechanism of bioactive peptides targeting the enzymes involved in Renin Angiotensin System (RAS): An in-silico approach | Full Text | References | PDF (5.5 MB) | EPUB | Supplemental
  • 236 Views
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Research Articles

Article
Virtual screening to identify novel potential inhibitors for Glutamine synthetase of Mycobacterium tuberculosis
Madhulata Kumari & Naidu Subbarao
Pages: 5062-5080
Published online: 06 Dec 2019
AbstractforVirtual screening to identify novel potential inhibitors for Glutamine synthetase of Mycobacterium tuberculosis | Full Text | References | PDF (3.8 MB) | EPUB
  • 437 Views
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Article
Revealing binding selectivity of ligands toward murine double minute 2 and murine double minute X based on molecular dynamics simulations and binding free energy calculations
Shuhua Shi, Kai Sui, Weizhe Liu, Yanzi Lei, Shaolong Zhang & Qinggang Zhang
Pages: 5081-5094
Published online: 03 Dec 2019
AbstractforRevealing binding selectivity of ligands toward murine double minute 2 and murine double minute X based on molecular dynamics simulations and binding free energy calculations | Full Text | References | PDF (3.6 MB) | EPUB
  • 179 Views
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Article
Computational insights into the binding pattern of mitochondrial calcium uniporter inhibitor through homology modeling, molecular dynamics simulation, binding free energy prediction and density functional theory calculation
Na Duan, Zisen Gao, Baichun Hu, Dandan Ge, Wei Li, Tong Ye, Xiaohui Geng & Xiaodong Li
Pages: 5095-5107
Published online: 27 Nov 2019
AbstractforComputational insights into the binding pattern of mitochondrial calcium uniporter inhibitor through homology modeling, molecular dynamics simulation, binding free energy prediction and density functional theory calculation | Full Text | References | PDF (5.5 MB) | EPUB | Supplemental
  • 257 Views
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Article
Identifying potential entry inhibitors for emerging Nipah virus by molecular docking and chemical-protein interaction network
Shivalika Pathania, Vinay Randhawa & Manoj Kumar
Pages: 5108-5125
Published online: 06 Dec 2019
AbstractforIdentifying potential entry inhibitors for emerging Nipah virus by molecular docking and chemical-protein interaction network | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
  • 1017 Views
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Article
Natural analogues inhibiting selective cyclin-dependent kinase protein isoforms: a computational perspective
Rahul Singh, Vijay Bhardwaj, Pralay Das & Rituraj Purohit
Pages: 5126-5135
Published online: 06 Dec 2019
AbstractforNatural analogues inhibiting selective cyclin-dependent kinase protein isoforms: a computational perspective | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
  • 609 Views
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Article
Identification of the phospholipid binding regions of the envelope E protein of flaviviruses by molecular dynamics
Laureano E. Carpio & José Villalaín
Pages: 5136-5147
Published online: 09 Dec 2019
AbstractforIdentification of the phospholipid binding regions of the envelope E protein of flaviviruses by molecular dynamics | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
  • 338 Views
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Article
Homology modeling, virtual screening and dynamics study of proteins involved in Pebrine - Serine protease inhibitor 106 and spore wall protein 26
Shravan U M, Prashantha Karunakar & V. Krishnamurthy
Pages: 5148-5158
Published online: 06 Dec 2019
AbstractforHomology modeling, virtual screening and dynamics study of proteins involved in Pebrine - Serine protease inhibitor 106 and spore wall protein 26 | Full Text | References | PDF (3 MB) | EPUB
  • 397 Views
  • 3 CrossRef citations
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Article
The binding of precipitant ions in the tetragonal crystals of hen egg white lysozyme
Margarita A. Marchenkova, Inna P. Kuranova, Vladimir I. Timofeev, Anastasiia S. Boikova, Pavel V. Dorovatovskii, Yulia A. Dyakova, Kseniia B. Ilina, Yury V. Pisarevskiy & Mikhail V. Kovalchuk
Pages: 5159-5172
Published online: 06 Dec 2019
AbstractforThe binding of precipitant ions in the tetragonal crystals of hen egg white lysozyme | Full Text | References | PDF (3.2 MB) | EPUB
  • 302 Views
  • 7 CrossRef citations
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Article
Computational study on cross-talking cancer signalling mechanism of ring finger protein 146, AXIN and Tankyrase protein complex
Lakshmanan Loganathan, Keerthana Natarajan & Karthikeyan Muthusamy
Pages: 5173-5185
Published online: 02 Dec 2019
AbstractforComputational study on cross-talking cancer signalling mechanism of ring finger protein 146, AXIN and Tankyrase protein complex | Full Text | References | PDF (3.2 MB) | EPUB
  • 144 Views
  • 2 CrossRef citations
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Article
Principle of DNA recognition by sporulation-regulatory protein (Spo0A) in Bacillus subtilis
Saransh Shukla, Amit Kumar, Debasish Das & Priyadarshi Satpati
Pages: 5186-5194
Published online: 06 Dec 2019
AbstractforPrinciple of DNA recognition by sporulation-regulatory protein (Spo0A) in Bacillus subtilis | Full Text | References | PDF (2.1 MB) | EPUB | Supplemental
  • 281 Views
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Article
Merged experimental guided computational strategy toward tuberculosis treatment mediated by alveolar macrophages mannose receptor
Maharshi Thalla, Kamal Kant, Dalchand, Ravi Rawat & Subham Banerjee
Pages: 5195-5203
Published online: 20 Dec 2019
AbstractforMerged experimental guided computational strategy toward tuberculosis treatment mediated by alveolar macrophages mannose receptor | Full Text | References | PDF (2.1 MB) | EPUB | Supplemental
  • 228 Views
  • 7 CrossRef citations
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Article
An atypical heterotrimeric Gα protein has substantially reduced nucleotide binding but retains nucleotide-independent interactions with its cognate RGS protein and Gβγ dimer
Fei Lou, Tigran M. Abramyan, Haiyan Jia, Alexander Tropsha & Alan M. Jones
Pages: 5204-5218
Published online: 23 Dec 2019
AbstractforAn atypical heterotrimeric Gα protein has substantially reduced nucleotide binding but retains nucleotide-independent interactions with its cognate RGS protein and Gβγ dimer | Full Text | References | PDF (3.5 MB) | EPUB | Supplemental
  • 351 Views
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Article
Exploring the role of elongation Factor-Like 1 (EFL1) in Shwachman-Diamond syndrome through molecular dynamics
Pietro Delre, Domenico Alberga, Abril Gijsbers, Nuria Sánchez-Puig, Orazio Nicolotti, Michele Saviano, Dritan Siliqi & Giuseppe Felice Mangiatordi
Pages: 5219-5229
Published online: 20 Dec 2019
AbstractforExploring the role of elongation Factor-Like 1 (EFL1) in Shwachman-Diamond syndrome through molecular dynamics | Full Text | References | PDF (2.8 MB) | EPUB | Supplemental
  • 368 Views
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Article
Screening of promising molecules against MurG as drug target in multi-drug-resistant-Acinetobacter baumannii - insights from comparative protein modeling, molecular docking and molecular dynamics simulation
Gizachew Muluneh Amera, Rameez Jabeer Khan, Amita Pathak, Rajat Kumar Jha, Jayaraman Muthukumaran & Amit Kumar Singh
Pages: 5230-5252
Published online: 12 Dec 2019
AbstractforScreening of promising molecules against MurG as drug target in multi-drug-resistant-Acinetobacter baumannii - insights from comparative protein modeling, molecular docking and molecular dynamics simulation | Full Text | References | PDF (5.1 MB) | EPUB | Supplemental
  • 543 Views
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Review Article

Review Article
Dynamic actin remodeling in response to lysophosphatidic acid
Saima S. Mir, Hina F. Bhat & Zuhaib F. Bhat
Pages: 5253-5265
Published online: 10 Jan 2020
AbstractforDynamic actin remodeling in response to lysophosphatidic acid | Full Text | References | PDF (1.8 MB) | EPUB
  • 330 Views
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Letters to the Editor

Letter
Comparative binding of Swertiamarin with human serum albumin and α-1 glycoprotein and its cytotoxicity against neuroblastoma cells
Shreya Dubey, Monika Kallubai & Rajagopal Subramanyam
Pages: 5266-5276
Published online: 04 Dec 2019
AbstractforComparative binding of Swertiamarin with human serum albumin and α-1 glycoprotein and its cytotoxicity against neuroblastoma cells | Full Text | References | PDF (2.2 MB) | EPUB
  • 83 Views
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Letter
Mutation of critical residues reveals insights of yellow fever virus nonstructural protein 1 (NS1) stability and its formation
Gabriela de Lima Menezes, Ricardo Lemes Gonçalves, Raisa Melo Lima, Maristela Pereira, Marcos Lázaro Moreli & Roosevelt Alves da Silva
Pages: 5277-5286
Published online: 27 Nov 2019
AbstractforMutation of critical residues reveals insights of yellow fever virus nonstructural protein 1 (NS1) stability and its formation | Full Text | References | PDF (3.6 MB) | EPUB | Supplemental
  • 207 Views
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Letter
Statistical analysis of intermolecular interactions in trypsin-inhibitor complexes
Janeka Gartia, Ravi Pratap Barnwal & Kandala V. R. Chary
Pages: 5287-5292
Published online: 04 Dec 2019
AbstractforStatistical analysis of intermolecular interactions in trypsin-inhibitor complexes | Full Text | References | PDF (2 MB) | EPUB | Supplemental
  • 85 Views
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Corrections

Correction
Correction
Page: i
Published online: 28 Sep 2020
CitationforCorrection | Full Text | PDF (94.4 KB) | EPUB
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Correction
Correction
Page: ii
Published online: 28 Sep 2020
CitationforCorrection | Full Text | PDF (94.1 KB) | EPUB
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Correction
Correction
Page: iii
Published online: 28 Sep 2020
CitationforCorrection | Full Text | PDF (94 KB) | EPUB
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