Journal of Biomolecular Structure and Dynamics, Volume 36, Issue 12 (2018)

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Journal of Biomolecular Structure and Dynamics, Volume 36, Issue 12 (2018)

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Research Article

Article
Retained binding mode of various DNA-binding molecules under molecular crowding condition
Ye Sol Oh, Jin Ha Park, Sung Wook Han, Seog K. Kim & Young-Ae Lee
Pages: 3035-3046
Published online: 18 Sep 2017
AbstractforRetained binding mode of various DNA-binding molecules under molecular crowding condition | Full Text | References | PDF (1.2 MB) | Supplemental
  • 297 Views
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Article
Intermolecular interactions between DNA and methamphetamine, amphetamine, ecstasy and their major metabolites
Arthur F.V.F. Reis, Igor L.P. Gonçalves, Abel F.G. Neto, Alberdan S. Santos, Kamil Kuca, Eugenie Nepovimova & Antonio M.J.C. Neto
Pages: 3047-3057
Published online: 23 Oct 2017
AbstractforIntermolecular interactions between DNA and methamphetamine, amphetamine, ecstasy and their major metabolites | Full Text | References | PDF (2.6 MB)
  • 310 Views
  • 1 CrossRef citations
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Article
Anticancer activity of new imidazole derivative of 1R,2R-diaminocyclohexane palladium and platinum complexes as DNA fluorescent probes
Sara Hadian Rasanani, Mahboube Eslami Moghadam, Esmaiel Soleimani, Adeleh Divsalar, Davood Ajloo, Aliakbar Tarlani & Majid Amiri
Pages: 3058-3076
Published online: 02 Nov 2017
AbstractforAnticancer activity of new imidazole derivative of 1R,2R-diaminocyclohexane palladium and platinum complexes as DNA fluorescent probes | Full Text | References | PDF (4.1 MB)
  • 426 Views
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Article
In silico and empirical approaches toward understanding the structural adaptation of the alkaline-stable lipase KV1 from Acinetobacter haemolyticus
Kalaivani Batumalaie, Mohamed Faraj Edbeib, Naji Arafat Mahat, Fahrul Huyop & Roswanira Abdul Wahab
Pages: 3077-3093
Published online: 28 Sep 2017
AbstractforIn silico and empirical approaches toward understanding the structural adaptation of the alkaline-stable lipase KV1 from Acinetobacter haemolyticus | Full Text | References | PDF (9.6 MB)
  • 168 Views
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Article
A comprehensive analysis of the computed tautomer fractions of the imidazole ring of histidines in Loligo vulgaris
Yury N. Vorobjev, Harold A. Scheraga & Jorge A. Vila
Pages: 3094-3105
Published online: 25 Sep 2017
AbstractforA comprehensive analysis of the computed tautomer fractions of the imidazole ring of histidines in Loligo vulgaris | Full Text | References | PDF (1.9 MB)
  • 164 Views
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Article
Investigation on the binding mechanism of loratinib with the c-ros oncogene 1 (ROS1) receptor tyrosine kinase via molecular dynamics simulation and binding free energy calculations
Xiaoyun Wu, Yuanyuan Wang, Shanhe Wan & Jiajie Zhang
Pages: 3106-3113
Published online: 25 Sep 2017
AbstractforInvestigation on the binding mechanism of loratinib with the c-ros oncogene 1 (ROS1) receptor tyrosine kinase via molecular dynamics simulation and binding free energy calculations | Full Text | References | PDF (1.9 MB)
  • 272 Views
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Article
Investigation of binding properties of two ethidium derivatives with serum albumins: spectral and computational approach
Nuriye Akbay, Tugba Taskin Tok, Zeynel Seferoğlu & Elmas Gökoğlu
Pages: 3114-3121
Published online: 03 Oct 2017
AbstractforInvestigation of binding properties of two ethidium derivatives with serum albumins: spectral and computational approach | Full Text | References | PDF (1.1 MB) | Supplemental
  • 279 Views
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Letter to the Editor

Letter
Interaction of colchicine with BSA: spectroscopic, calorimetric and molecular modeling approaches
Samima Khatun & Riyazuddeen
Pages: 3122-3129
Published online: 20 Oct 2017
First Page PreviewforInteraction of colchicine with BSA: spectroscopic, calorimetric and molecular modeling approaches | Full Text | References | PDF (1.4 MB) | Supplemental
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Letter
Spectroscopic and molecular docking studies on the interaction of Pd(II) & Co(II) Schiff base complexes with β-lactoglobulin as a carrier protein
Monireh Dehkhodaei, Mehdi Sahihi & Hadi Amiri Rudbari
Pages: 3130-3136
Published online: 05 Oct 2017
First Page PreviewforSpectroscopic and molecular docking studies on the interaction of Pd(II) & Co(II) Schiff base complexes with β-lactoglobulin as a carrier protein | Full Text | References | PDF (2.9 MB) | Supplemental
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Research Article

Article
Binding of ibuprofen to human hemoglobin: elucidation of their molecular recognition by spectroscopy, calorimetry, and molecular modeling techniques
Paromita Seal, Jyotirmoy Sikdar, Amartya Roy & Rajen Haldar
Pages: 3137-3154
Published online: 11 Oct 2017
AbstractforBinding of ibuprofen to human hemoglobin: elucidation of their molecular recognition by spectroscopy, calorimetry, and molecular modeling techniques | Full Text | References | PDF (3.3 MB)
  • 303 Views
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Article
A comprehensive in silico analysis of huntingtin and its interactome
Valentina Brandi, Valentina Di Lella, Maria Marino, Paolo Ascenzi & Fabio Polticelli
Pages: 3155-3171
Published online: 28 Sep 2017
AbstractforA comprehensive in silico analysis of huntingtin and its interactome | Full Text | References | PDF (5.6 MB) | Supplemental
  • 668 Views
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Article
Characterization of methylglyoxal-modified human IgG by physicochemical methods
Mohd. Adnan Khan, Zarina Arif, Moinuddin & Khursheed Alam
Pages: 3172-3183
Published online: 16 Oct 2017
AbstractforCharacterization of methylglyoxal-modified human IgG by physicochemical methods | Full Text | References | PDF (1.9 MB)
  • 144 Views
  • 2 CrossRef citations
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Article
Discovery of novel inhibitors of Mycobacterium tuberculosis MurG: homology modelling, structure based pharmacophore, molecular docking, and molecular dynamics simulations
Shalini Saxena, Maaged Abdullah, Dharmarajan Sriram & Lalitha Guruprasad
Pages: 3184-3198
Published online: 17 Oct 2017
AbstractforDiscovery of novel inhibitors of Mycobacterium tuberculosis MurG: homology modelling, structure based pharmacophore, molecular docking, and molecular dynamics simulations | Full Text | References | PDF (7.1 MB) | Supplemental
  • 942 Views
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Article
Structure-based virtual screening toward the discovery of novel inhibitors for impeding the protein-protein interaction between HIV-1 integrase and human lens epithelium-derived growth factor (LEDGF/p75)
Umesh Panwar & Sanjeev Kumar Singh
Pages: 3199-3217
Published online: 23 Oct 2017
AbstractforStructure-based virtual screening toward the discovery of novel inhibitors for impeding the protein-protein interaction between HIV-1 integrase and human lens epithelium-derived growth factor (LEDGF/p75) | Full Text | References | PDF (5 MB) | Supplemental
  • 401 Views
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Article
Pharmacophore generation, atom-based 3D-QSAR, molecular docking and molecular dynamics simulation studies on benzamide analogues as FtsZ inhibitors
Swayansiddha Tripathy, Mohammed Afzal Azam, Srikanth Jupudi & Susanta Kumar Sahu
Pages: 3218-3230
Published online: 11 Oct 2017
AbstractforPharmacophore generation, atom-based 3D-QSAR, molecular docking and molecular dynamics simulation studies on benzamide analogues as FtsZ inhibitors | Full Text | References | PDF (2.2 MB) | Supplemental
  • 573 Views
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Article
Identification of potential isoform-selective histone deacetylase inhibitors for cancer therapy: a combined approach of structure-based virtual screening, ADMET prediction and molecular dynamics simulation assay
Abdullahi Ibrahim Uba & Kemal Yelekçi
Pages: 3231-3245
Published online: 23 Oct 2017
AbstractforIdentification of potential isoform-selective histone deacetylase inhibitors for cancer therapy: a combined approach of structure-based virtual screening, ADMET prediction and molecular dynamics simulation assay | Full Text | References | PDF (5 MB) | Supplemental
  • 777 Views
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Article
Insights into intermolecular interactions, electrostatic properties and the stability of C646 in the binding pocket of p300 histone acetyltransferase enzyme: a combined molecular dynamics and charge density study
Magudeeswaran Sivanandam, Kandasamy Saravanan & Poomani Kumaradhas
Pages: 3246-3264
Published online: 30 Oct 2017
AbstractforInsights into intermolecular interactions, electrostatic properties and the stability of C646 in the binding pocket of p300 histone acetyltransferase enzyme: a combined molecular dynamics and charge density study | Full Text | References | PDF (3 MB) | Supplemental
  • 256 Views
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Article
Density discriminates between thermophilic and mesophilic proteins
Andrea Amadei, Sara Del Galdo & Marco D’Abramo
Pages: 3265-3273
Published online: 13 Oct 2017
AbstractforDensity discriminates between thermophilic and mesophilic proteins | Full Text | References | PDF (355.2 KB)
  • 222 Views
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Article
Cell wall permeability assisted virtual screening to identify potential direct InhA inhibitors of Mycobacterium tuberculosis and their biological evaluation
Vivek Kumar, Sarbjit Singh Jhamb & M. Elizabeth Sobhia
Pages: 3274-3290
Published online: 20 Oct 2017
AbstractforCell wall permeability assisted virtual screening to identify potential direct InhA inhibitors of Mycobacterium tuberculosis and their biological evaluation | Full Text | References | PDF (2.1 MB) | Supplemental
  • 208 Views
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Article
Potential functions of LEA proteins from the brine shrimp Artemia franciscana – anhydrobiosis meets bioinformatics
Brett Janis, Vladimir N. Uversky & Michael A. Menze
Pages: 3291-3309
Published online: 23 Oct 2017
AbstractforPotential functions of LEA proteins from the brine shrimp Artemia franciscana – anhydrobiosis meets bioinformatics | Full Text | References | PDF (3.1 MB) | Supplemental
  • 488 Views
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Corrigendum

Correction
Corrigendum
Page: (x)
Published online: 26 Dec 2017
CitationforCorrigendum | Full Text | PDF (183.9 KB)
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Free Access

Erratum

Correction
Erratum
Pages: (xi)-(Xi)
Published online: 15 Jan 2018
CitationforErratum | Full Text | PDF (122.7 KB)
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