Journal of Biomolecular Structure and Dynamics, Volume 34, Issue 10 (2016)

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Journal of Biomolecular Structure and Dynamics, Volume 34, Issue 10 (2016)

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Research Articles

Article
MOWGLI: prediction of protein–MannOse interacting residues With ensemble classifiers usinG evoLutionary Information
Priyadarshini P. Pai & Sukanta Mondal
Pages: 2069-2083
Published online: 27 Nov 2015
AbstractforMOWGLI: prediction of protein–MannOse interacting residues With ensemble classifiers usinG evoLutionary Information | Full Text | References | PDF (665.2 KB)
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Article
Analysis of non-peptidic compounds as potential malarial inhibitors against Plasmodial cysteine proteases via integrated virtual screening workflow
Thommas M. Musyoka, Aquillah M. Kanzi, Kevin A. Lobb & Özlem Tastan Bishop
Pages: 2084-2101
Published online: 28 Jan 2016
AbstractforAnalysis of non-peptidic compounds as potential malarial inhibitors against Plasmodial cysteine proteases via integrated virtual screening workflow | Full Text | References | PDF (1.7 MB) | Supplemental
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Article
Anti-fibrillation propensity of a flavonoid baicalein against the fibrils of hen egg white lysozyme: potential therapeutics for lysozyme amyloidosis
Naveed Ahmad Fazili, Imtiyaz Ahmad Bhat, Waseem Feeroze Bhat & Aabgeena Naeem
Pages: 2102-2114
Published online: 26 Feb 2016
AbstractforAnti-fibrillation propensity of a flavonoid baicalein against the fibrils of hen egg white lysozyme: potential therapeutics for lysozyme amyloidosis | Full Text | References | PDF (720.1 KB)
  • 380 Views
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Article
Exploring dual inhibitors for STAT1 and STAT5 receptors utilizing virtual screening and dynamics simulation validation
Utkarsh Raj, Himansu Kumar, Saurabh Gupta & Pritish Kumar Varadwaj
Pages: 2115-2129
Published online: 30 Nov 2015
AbstractforExploring dual inhibitors for STAT1 and STAT5 receptors utilizing virtual screening and dynamics simulation validation | Full Text | References | PDF (806.5 KB)
  • 353 Views
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Article
A spectroscopic and molecular dynamic approach on the interaction between ionic liquid type gemini surfactant and human serum albumin
Jitendra Kumar Maurya, Muzaffar Ul Hassan Mir, Neha Maurya, Neeraj Dohare, Anwar Ali & Rajan Patel
Pages: 2130-2145
Published online: 08 Mar 2016
AbstractforA spectroscopic and molecular dynamic approach on the interaction between ionic liquid type gemini surfactant and human serum albumin | Full Text | References | PDF (735.5 KB)
  • 347 Views
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Article
Biological interaction of thiamine with lysozyme using binding capacity concept and molecular docking
Reza Hosseinzadeh, Khatereh Khorsandi, Vahid Sheikh-Hasani & Ali Khatibi
Pages: 2146-2154
Published online: 06 Jan 2016
AbstractforBiological interaction of thiamine with lysozyme using binding capacity concept and molecular docking | Full Text | References | PDF (516.5 KB)
  • 116 Views
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Article
Protein unfolding in crowded milieu: what crowding can do to a protein undergoing unfolding?
Olga V. Stepanenko, Olga I. Povarova, Anna I. Sulatskaya, Luisa A. Ferreira, Boris Y. Zaslavsky, Irina M. Kuznetsova, Konstantin K. Turoverov & Vladimir N. Uversky
Pages: 2155-2170
Published online: 06 Jan 2016
AbstractforProtein unfolding in crowded milieu: what crowding can do to a protein undergoing unfolding? | Full Text | References | PDF (1 MB)
  • 464 Views
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Article
In-silico identification of inhibitors against mutated BCR-ABL protein of chronic myeloid leukemia: a virtual screening and molecular dynamics simulation study
Himansu Kumar, Utkarsh Raj, Saurabh Gupta & Pritish Kumar Varadwaj
Pages: 2171-2183
Published online: 08 Jan 2016
AbstractforIn-silico identification of inhibitors against mutated BCR-ABL protein of chronic myeloid leukemia: a virtual screening and molecular dynamics simulation study | Full Text | References | PDF (899 KB)
  • 522 Views
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Article
Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from Yersinia pestis
Leonardo da Costa Bastos, Felipe Rodrigues de Souza, Ana Paula Guimarães, Mehdi Sirouspour, Teobaldo Ricardo Cuya Guizado, Pat Forgione, Teodorico Castro Ramalho & Tanos Celmar Costa França
Pages: 2184-2198
Published online: 11 Jan 2016
AbstractforVirtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from Yersinia pestis | Full Text | References | PDF (1.4 MB) | Supplemental
  • 398 Views
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Article
Identification of potential inhibitors for AIRS from de novo purine biosynthesis pathway through molecular modeling studies – a computational approach
R. Guru Raj Rao, Jayashree Biswal, Prabhu Dhamodharan, Surekha Kanagarajan & Jeyakanthan Jeyaraman
Pages: 2199-2213
Published online: 19 May 2016
AbstractforIdentification of potential inhibitors for AIRS from de novo purine biosynthesis pathway through molecular modeling studies – a computational approach | Full Text | References | PDF (796.5 KB) | Supplemental
  • 152 Views
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Article
Refined models of New Delhi metallo-beta-lactamase-1 with inhibitors: an QM/MM modeling study
Yeng-Tseng Wang & Tian-Lu Cheng
Pages: 2214-2223
Published online: 06 Jan 2016
AbstractforRefined models of New Delhi metallo-beta-lactamase-1 with inhibitors: an QM/MM modeling study | Full Text | References | PDF (368.4 KB) | Supplemental
  • 376 Views
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Article
Elucidating the molecular interaction of sinigrin, a potent anticancer glucosinolate from cruciferous vegetables with bovine serum albumin: effect of methylglyoxal modification
Saurabh Awasthi & N.T. Saraswathi
Pages: 2224-2232
Published online: 14 Dec 2015
AbstractforElucidating the molecular interaction of sinigrin, a potent anticancer glucosinolate from cruciferous vegetables with bovine serum albumin: effect of methylglyoxal modification | Full Text | References | PDF (655.4 KB)
  • 189 Views
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Article
E-pharmacophore filtering and molecular dynamics simulation studies in the discovery of potent drug-like molecules for chronic kidney disease
Selvaraman Nagamani, Karthikeyan Muthusamy & J. John Marshal
Pages: 2233-2250
Published online: 11 Mar 2016
AbstractforE-pharmacophore filtering and molecular dynamics simulation studies in the discovery of potent drug-like molecules for chronic kidney disease | Full Text | References | PDF (1.1 MB) | Supplemental
  • 195 Views
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Article
Structure-based approach for the study of thyroid hormone receptor binding affinity and subtype selectivity
Fang-Fang Wang, Wei Yang, Yong-Hui Shi, Xiang-Rong Cheng & Guo-Wei Le
Pages: 2251-2267
Published online: 08 Dec 2015
AbstractforStructure-based approach for the study of thyroid hormone receptor binding affinity and subtype selectivity | Full Text | References | PDF (1.1 MB) | Supplemental
  • 255 Views
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Article
Gas-phase acidity and dynamics of the protonation processes of carbidopa and levodopa. A QM/QD study
Ghader M. Sukker, Shaaban A. Elroby & Rifaat Hilal
Pages: 2268-2280
Published online: 04 Mar 2016
AbstractforGas-phase acidity and dynamics of the protonation processes of carbidopa and levodopa. A QM/QD study | Full Text | References | PDF (1.1 MB)
  • 109 Views
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Article
Fragment based G-QSAR and molecular dynamics based mechanistic simulations into hydroxamic-based HDAC inhibitors against spinocerebellar ataxia
Siddharth Sinha, Chetna Tyagi, Sukriti Goyal, Salma Jamal, Pallavi Somvanshi & Abhinav Grover
Pages: 2281-2295
Published online: 04 Mar 2016
AbstractforFragment based G-QSAR and molecular dynamics based mechanistic simulations into hydroxamic-based HDAC inhibitors against spinocerebellar ataxia | Full Text | References | PDF (856.8 KB) | Supplemental
  • 282 Views
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Article
Structural modeling of the ExuR and UxuR transcription factors of E. coli: search for the ligands affecting their regulatory properties
Maria N. Tutukina, Anna V. Potapova, Peter K. Vlasov, Yuri A. Purtov & Olga N. Ozoline
Pages: 2296-2304
Published online: 06 Jan 2016
AbstractforStructural modeling of the ExuR and UxuR transcription factors of E. coli: search for the ligands affecting their regulatory properties | Full Text | References | PDF (405.4 KB)
  • 233 Views
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