Journal of Biomolecular Structure and Dynamics, Volume 36, Issue 5 (2018)

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Journal of Biomolecular Structure and Dynamics, Volume 36, Issue 5 (2018)

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Research Articles

Article
Probing the behavior of bovine serum albumin upon binding to atenolol: insights from spectroscopic and molecular docking approaches
Tuo-Ying Jiang, Kai-Li Zhou, Yan-Yue Lou, Dong-qi Pan & Jie-Hua Shi
Pages: 1095-1107
Published online: 07 Apr 2017
AbstractforProbing the behavior of bovine serum albumin upon binding to atenolol: insights from spectroscopic and molecular docking approaches | Full Text | References | PDF (1.6 MB)
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Article
A theoretical study on the stability of CNT encased cyclic peptide beyond hydrogen bond cut-off
Subramanian Vidhyasankar, Nallasamy Dharmaraj & Ponmalai Kolandaivel
Pages: 1108-1117
Published online: 16 Apr 2017
AbstractforA theoretical study on the stability of CNT encased cyclic peptide beyond hydrogen bond cut-off | Full Text | References | PDF (2.4 MB) | Supplemental
  • 147 Views
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Article
Zika virus NS5 protein potential inhibitors: an enhanced in silico approach in drug discovery
Pritika Ramharack & Mahmoud E.S. Soliman
Pages: 1118-1133
Published online: 17 Apr 2017
AbstractforZika virus NS5 protein potential inhibitors: an enhanced in silico approach in drug discovery | Full Text | References | PDF (7.3 MB) | Supplemental
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Article
Molecular dynamics, thermodynamic, and mutational binding studies for tumor-specific LyP-1 in complex with p32
Selin Seda Timur, Gözde Yalçın, Özge Çevik, Cenk Andaç & R. Neslihan Gürsoy
Pages: 1134-1144
Published online: 21 Apr 2017
AbstractforMolecular dynamics, thermodynamic, and mutational binding studies for tumor-specific LyP-1 in complex with p32 | Full Text | References | PDF (7.1 MB) | Supplemental
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Article
Benchmarking of copper(II) LFMM parameters for studying amyloid-β peptides
Shaun T. Mutter, Robert J. Deeth, Matthew Turner & James A. Platts
Pages: 1145-1153
Published online: 19 Apr 2017
AbstractforBenchmarking of copper(II) LFMM parameters for studying amyloid-β peptides | Full Text | References | PDF (1.3 MB) | Supplemental
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Open Access

Letter to the Editor

Letter
Interaction of dextromethorphan hydrobromide with DNA: multispectral, voltammetric, and molecular docking technology
Shuyun Bi, Huifeng Zhou, Jun Wu & Yu Wang
Pages: 1154-1160
Published online: 16 Apr 2017
First Page PreviewforInteraction of dextromethorphan hydrobromide with DNA: multispectral, voltammetric, and molecular docking technology | Full Text | References | PDF (414.2 KB) | Supplemental
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Letter
Enthalpy-driven interaction between dihydropyrimidine compound and bovine serum albumin: a spectroscopic and computational approach
Manasa Kongot, Neha Maurya, Neeraj Dohare, Mehraj ud din Parray, Jitendra Kumar Maurya, Amit Kumar & Rajan Patel
Pages: 1161-1170
Published online: 04 May 2017
First Page PreviewforEnthalpy-driven interaction between dihydropyrimidine compound and bovine serum albumin: a spectroscopic and computational approach | Full Text | References | PDF (764.8 KB) | Supplemental
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Research Articles

Article
Exploring the sequence–structure–function relationship for the intrinsically disordered βγ-crystallin Hahellin
Meng Gao, Fei Yang, Lei Zhang, Zhengding Su & Yongqi Huang
Pages: 1171-1181
Published online: 13 Apr 2017
AbstractforExploring the sequence–structure–function relationship for the intrinsically disordered βγ-crystallin Hahellin | Full Text | References | PDF (1 MB) | Supplemental
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Article
In silico high-throughput virtual screening and molecular dynamics simulation study to identify inhibitor for AdeABC efflux pump of Acinetobacter baumannii
Privita Verma, Monalisa Tiwari & Vishvanath Tiwari
Pages: 1182-1194
Published online: 21 Apr 2017
AbstractforIn silico high-throughput virtual screening and molecular dynamics simulation study to identify inhibitor for AdeABC efflux pump of Acinetobacter baumannii | Full Text | References | PDF (903.7 KB) | Supplemental
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Article
In silico modelling and molecular dynamics simulation studies of thiazolidine based PTP1B inhibitors
Manoj Kumar Mahapatra, Krishnendu Bera, Durg Vijay Singh, Rajnish Kumar & Manoj Kumar
Pages: 1195-1211
Published online: 21 Apr 2017
AbstractforIn silico modelling and molecular dynamics simulation studies of thiazolidine based PTP1B inhibitors | Full Text | References | PDF (1.9 MB) | Supplemental
  • 376 Views
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Article
A computational insight into binding modes of inhibitors XD29, XD35, and XD28 to bromodomain-containing protein 4 based on molecular dynamics simulations
Jing Su, Xinguo Liu, Shaolong Zhang, Fangfang Yan, Qinggang Zhang & Jianzhong Chen
Pages: 1212-1224
Published online: 03 May 2017
AbstractforA computational insight into binding modes of inhibitors XD29, XD35, and XD28 to bromodomain-containing protein 4 based on molecular dynamics simulations | Full Text | References | PDF (1.1 MB)
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Article
Effect of the sulphur atom on geometry and spectra of the biomolecule 2-thiouracil and in the WC base pair 2-thiouridine-adenosine. Influence of water in the first hydration shell
M. Alcolea Palafox, V.K. Rastogi & S.P. Singh
Pages: 1225-1254
Published online: 24 May 2017
AbstractforEffect of the sulphur atom on geometry and spectra of the biomolecule 2-thiouracil and in the WC base pair 2-thiouridine-adenosine. Influence of water in the first hydration shell | Full Text | References | PDF (2.1 MB) | Supplemental
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Letter to the Editor

Letter
Molecular dynamics simulations reveal the influence of dextran sulfate in nanoparticle formation with calcium alginate to encapsulate insulin
Daniela Nadvorny, José Lamartine Soares-Sobrinho, Monica F. de La Roca Soares, Antônio José Ribeiro, Francisco Veiga & Gustavo M. Seabra
Pages: 1255-1260
Published online: 24 Apr 2017
First Page PreviewforMolecular dynamics simulations reveal the influence of dextran sulfate in nanoparticle formation with calcium alginate to encapsulate insulin | Full Text | References | PDF (710.7 KB) | Supplemental
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Research Articles

Article
Biophysical insight reveals tannic acid as amyloid inducer and conformation transformer from amorphous to amyloid aggregates in Concanavalin A (ConA)
Mohsin Vahid Khan, Mohd. Ishtikhar, Mohammad Khursheed Siddiqui, Masihuz Zaman, Tajalli Ilm Chandel, Nabeela Majid, Mohd. Rehan Ajmal, Ali Saber Abdelhameed, Yasser E. Shahein & Rizwan Hasan Khan
Pages: 1261-1273
Published online: 27 Apr 2017
AbstractforBiophysical insight reveals tannic acid as amyloid inducer and conformation transformer from amorphous to amyloid aggregates in Concanavalin A (ConA) | Full Text | References | PDF (984.5 KB)
  • 277 Views
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Article
Exploring molecular structural requirement for AChE inhibition through multi-chemometric and dynamics simulation analyses
Tabassum Hossain, Achintya Saha & Arup Mukherjee
Pages: 1274-1285
Published online: 28 Apr 2017
AbstractforExploring molecular structural requirement for AChE inhibition through multi-chemometric and dynamics simulation analyses | Full Text | References | PDF (879 KB) | Supplemental
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Article
Human EGF-derived direct and reverse short linear motifs: conformational dynamics insight into the receptor-binding residues
Nurbubu T. Moldogazieva, Konstantin V. Shaitan, Mikhail Yu. Antonov, Innokenty M. Mokhosoev, Olga V. Levtsova & Alexander A. Terentiev
Pages: 1286-1305
Published online: 07 May 2017
AbstractforHuman EGF-derived direct and reverse short linear motifs: conformational dynamics insight into the receptor-binding residues | Full Text | References | PDF (1.3 MB)
  • 231 Views
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Article
Identification of novel Nicotinamide Phosphoribosyltransferase (NAMPT) inhibitors using computational approaches
Manish Kesherwani, Sriram Raghavan, Krishnasamy Gunasekaran & Devadasan Velmurugan
Pages: 1306-1328
Published online: 17 May 2017
AbstractforIdentification of novel Nicotinamide Phosphoribosyltransferase (NAMPT) inhibitors using computational approaches | Full Text | References | PDF (1.5 MB) | Supplemental
  • 248 Views
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Article
Synthesis, characterization, DNA and HSA binding studies of isomeric Pd (II) antitumor complexes using spectrophotometry techniques
Sareh Zareian-Jahromi & Hassan Mansouri-Torshizi
Pages: 1329-1350
Published online: 07 May 2017
AbstractforSynthesis, characterization, DNA and HSA binding studies of isomeric Pd (II) antitumor complexes using spectrophotometry techniques | Full Text | References | PDF (1.2 MB)
  • 247 Views
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Letter to the Editor

Letter
Amphipathic secondary structure elements and putative cholesterol recognizing amino acid consensus (CRAC) motifs as governing factors of highly specific matrix protein interactions with raft-type membranes in enveloped viruses
Victor A. Radyukhin, Liubov A. Dadinova, Ivan A. Orlov & Ludmila A. Baratova
Pages: 1351-1359
Published online: 11 May 2017
First Page PreviewforAmphipathic secondary structure elements and putative cholesterol recognizing amino acid consensus (CRAC) motifs as governing factors of highly specific matrix protein interactions with raft-type membranes in enveloped viruses | Full Text | References | PDF (385.4 KB) | Supplemental
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Research Articles

Article
Mechanical features of various silkworm crystalline considering hydration effect via molecular dynamics simulations
Yoonjung Kim, Myeongsang Lee, Hyunsung Choi, Inchul Baek, Jae in Kim & Sungsoo Na
Pages: 1360-1368
Published online: 12 May 2017
AbstractforMechanical features of various silkworm crystalline considering hydration effect via molecular dynamics simulations | Full Text | References | PDF (535.8 KB) | Supplemental
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