Journal of Biomolecular Structure and Dynamics, Volume 37, Issue 1 (2019)

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Journal of Biomolecular Structure and Dynamics, Volume 37, Issue 1 (2019)

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Research Article

Article
The influence of 5-fluorouracil anticancer drug on the DNA base pairs; a quantum chemical study
Ebrahim Nakhaei, Alireza Nowroozi & Fateme Ravari
Pages: 1-19
Published online: 22 Jan 2018
AbstractforThe influence of 5-fluorouracil anticancer drug on the DNA base pairs; a quantum chemical study | Full Text | References | PDF (1.7 MB) | EPUB
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Article
Novel missense mutations in gidB gene associated with streptomycin resistance in Mycobacterium tuberculosis: insights from molecular dynamics
Bharati Pandey, Sonam Grover, Sukriti Goyal, Salma Jamal, Aditi Singh, Jagdeep Kaur & Abhinav Grover
Pages: 20-35
Published online: 04 Jan 2018
AbstractforNovel missense mutations in gidB gene associated with streptomycin resistance in Mycobacterium tuberculosis: insights from molecular dynamics | Full Text | References | PDF (10.7 MB) | EPUB
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Article
Molecular mechanisms of allosteric probe dependence in μ opioid receptor
Damian Bartuzi, Agnieszka A. Kaczor & Dariusz Matosiuk
Pages: 36-47
Published online: 27 Dec 2017
AbstractforMolecular mechanisms of allosteric probe dependence in μ opioid receptor | Full Text | References | PDF (5.6 MB) | EPUB
  • 648 Views
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Article
Exploring the nature of the H-bonds between the human class II MHC protein, HLA-DR1 (DRB*0101) and the influenza virus hemagglutinin peptide, HA306-318, using the quantum theory of atoms in molecules
Yosslen Aray, Ricardo Aguilera-García & Daniel R. Izquierdo
Pages: 48-64
Published online: 02 Jan 2018
AbstractforExploring the nature of the H-bonds between the human class II MHC protein, HLA-DR1 (DRB*0101) and the influenza virus hemagglutinin peptide, HA306-318, using the quantum theory of atoms in molecules | Full Text | References | PDF (6.7 MB) | EPUB
  • 333 Views
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Article
Rational antibiotic design: in silico structural comparison of the functional cavities of penicillin-binding proteins and ß-lactamases
Mame Ndew Mbaye, Dimitri Gilis & Marianne Rooman
Pages: 65-74
Published online: 17 Jan 2018
AbstractforRational antibiotic design: in silico structural comparison of the functional cavities of penicillin-binding proteins and ß-lactamases | Full Text | References | PDF (1.7 MB) | EPUB | Supplemental
  • 239 Views
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Article
Structural refinement and prediction of potential CCR2 antagonists through validated multi-QSAR modeling studies
Sk Abdul Amin, Nilanjan Adhikari, Sandip Kumar Baidya, Shovanlal Gayen & Tarun Jha
Pages: 75-94
Published online: 03 Jan 2018
AbstractforStructural refinement and prediction of potential CCR2 antagonists through validated multi-QSAR modeling studies | Full Text | References | PDF (6.4 MB) | EPUB | Supplemental
  • 218 Views
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Article
In-silico interaction studies suggest RND efflux pump mediates polymyxin resistance in Acinetobacter baumannii
Privita Verma, Pramila Maurya, Monalisa Tiwari & Vishvanath Tiwari
Pages: 95-103
Published online: 29 Dec 2017
AbstractforIn-silico interaction studies suggest RND efflux pump mediates polymyxin resistance in Acinetobacter baumannii | Full Text | References | PDF (1.1 MB) | EPUB
  • 530 Views
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Article
Structural basis of flavonoids as dengue polymerase inhibitors: insights from QSAR and docking studies
Shanmugam Anusuya & M. Michael Gromiha
Pages: 104-115
Published online: 29 Dec 2017
AbstractforStructural basis of flavonoids as dengue polymerase inhibitors: insights from QSAR and docking studies | Full Text | References | PDF (610.5 KB) | EPUB
  • 392 Views
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Article
Insights into the role of ribonuclease 4 polymorphisms in amyotrophic lateral sclerosis
Aditya K. Padhi, Priyam Narain, Upma Dave, Rohit Satija, Anirudh Patir & James Gomes
Pages: 116-130
Published online: 07 Jan 2018
AbstractforInsights into the role of ribonuclease 4 polymorphisms in amyotrophic lateral sclerosis | Full Text | References | PDF (5.8 MB) | EPUB | Supplemental
  • 333 Views
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Article
Molecular docking, QSAR and ADMET based mining of natural compounds against prime targets of HIV
Jaykant Vora, Shivani Patel, Sonam Sinha, Sonal Sharma, Anshu Srivastava, Mahesh Chhabria & Neeta Shrivastava
Pages: 131-146
Published online: 07 Jan 2018
AbstractforMolecular docking, QSAR and ADMET based mining of natural compounds against prime targets of HIV | Full Text | References | PDF (4.4 MB) | EPUB | Supplemental
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Letter to the Editor

Letter
Design and optimization of noscapine nanosuspensions and study of its cytotoxic effect
Maryam Azarian, Amir Amani, Mohammad Ali Faramarzi, Adeleh Divsalar & Akram Eidi
Pages: 147-155
Published online: 05 Jan 2018
First Page PreviewforDesign and optimization of noscapine nanosuspensions and study of its cytotoxic effect | Full Text | References | PDF (2 MB) | EPUB
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Research Article

Article
Estimation of pH effect on the structure and stability of kinase domain of human integrin-linked kinase
Sunayana Begum Syed, Mohd Shahbaaz, Sabab Hassan Khan, Saurabha Srivastava, Asimul Islam, Faizan Ahmad & Md. Imtaiyaz Hassan
Pages: 156-165
Published online: 07 Jan 2018
AbstractforEstimation of pH effect on the structure and stability of kinase domain of human integrin-linked kinase | Full Text | References | PDF (2.1 MB) | EPUB
  • 181 Views
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Article
In silico studies of conformational dynamics of Mu opioid receptor performed using gaussian accelerated molecular dynamics
Jun-Min Liao & Yeng-Tseng Wang
Pages: 166-177
Published online: 07 Jan 2018
AbstractforIn silico studies of conformational dynamics of Mu opioid receptor performed using gaussian accelerated molecular dynamics | Full Text | References | PDF (5.6 MB) | EPUB
  • 512 Views
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Article
Comparative analysis of thermal unfolding simulations of RNA recognition motifs (RRMs) of TAR DNA-binding protein 43 (TDP-43)
Amresh Prakash, Vijay Kumar, Naveen Kumar Meena, Md. Imtaiyaz Hassan & Andrew M. Lynn
Pages: 178-194
Published online: 10 Jan 2018
AbstractforComparative analysis of thermal unfolding simulations of RNA recognition motifs (RRMs) of TAR DNA-binding protein 43 (TDP-43) | Full Text | References | PDF (5.8 MB) | EPUB | Supplemental
  • 498 Views
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Article
In silico approaches illustrate the evolutionary pattern and protein-small molecule interactions of quinolone synthase from Aegle marmelos Correa
V. Mallika, K.C. Sivakumar, G. Aiswarya & E.V. Soniya
Pages: 195-209
Published online: 24 Jan 2018
AbstractforIn silico approaches illustrate the evolutionary pattern and protein-small molecule interactions of quinolone synthase from Aegle marmelos Correa | Full Text | References | PDF (5.8 MB) | EPUB | Supplemental
  • 264 Views
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Article
Deep analysis of N-cadherin/ADH-1 interaction: a computational survey
Mahboobeh Eslami, Navid Nezafat, Sahar Khajeh, Zohreh Mostafavi-Pour, Samaneh Bagheri Novir, Manica Negahdaripour, Younes Ghasemi & Vahid Razban
Pages: 210-228
Published online: 19 Jan 2018
AbstractforDeep analysis of N-cadherin/ADH-1 interaction: a computational survey | Full Text | References | PDF (6 MB) | EPUB | Supplemental
  • 303 Views
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Article
New substituted aminopyrimidine derivatives as BACE1 inhibitors: in silico design, synthesis and biological assays
Lucas J. Gutiérrez, Oscar Parravicini, Emilse Sánchez, Ricaurte Rodríguez, Justo Cobo & Ricardo D. Enriz
Pages: 229-246
Published online: 01 Feb 2018
AbstractforNew substituted aminopyrimidine derivatives as BACE1 inhibitors: in silico design, synthesis and biological assays | Full Text | References | PDF (3.6 MB) | EPUB | Supplemental
  • 252 Views
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Article
Diffusion of energetic compounds through biological membrane: Application of classical MD and COSMOmic approximations
Anastasiia Golius, Leonid Gorb, Olexander Isayev & Jerzy Leszczynski
Pages: 247-255
Published online: 19 Jan 2018
AbstractforDiffusion of energetic compounds through biological membrane: Application of classical MD and COSMOmic approximations | Full Text | References | PDF (1.6 MB) | EPUB
  • 171 Views
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Article
Terahertz vibration modes in Na/K-ATPase
Alberto Carpinteri, Gianfranco Piana, Andrea Bassani & Giuseppe Lacidogna
Pages: 256-264
Published online: 24 Jan 2018
AbstractforTerahertz vibration modes in Na/K-ATPase | Full Text | References | PDF (1.2 MB) | EPUB
  • 242 Views
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Article
Conserved cysteine variants of metagenomic derived polygalacturonase concurrently shift its optima at acidic pH and enhanced thermostability: structural and functional analysis
Rajvinder Singh, Arbind Kumar, Nisha Chopra, Ritu Mahajan & Jagdeep Kaur
Pages: 265-273
Published online: 19 Jan 2018
AbstractforConserved cysteine variants of metagenomic derived polygalacturonase concurrently shift its optima at acidic pH and enhanced thermostability: structural and functional analysis | Full Text | References | PDF (1.6 MB) | EPUB | Supplemental
  • 127 Views
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Erratum

Correction
Erratum
Page: i
Published online: 27 Feb 2018
CitationforErratum | Full Text | PDF (142.6 KB) | EPUB
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