Journal of Biomolecular Structure and Dynamics, Volume 36, Issue 3 (2018)

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Journal of Biomolecular Structure and Dynamics, Volume 36, Issue 3 (2018)

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Research Articles

Article
Peroxidase improves the activity of catalase by preventing aggregation during TFE-induced denaturation
Mohammad Furkan, Asim Rizvi, Md Tauqir Alam & Aabgeena Naeem
Pages: 551-560
Published online: 16 Feb 2017
AbstractforPeroxidase improves the activity of catalase by preventing aggregation during TFE-induced denaturation | Full Text | References | PDF (1.8 MB) | Supplemental
  • 185 Views
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Article
Coupled molecular dynamics and continuum electrostatic method to compute the ionization pKa’s of proteins as a function of pH. Test on a large set of proteins
Yury N. Vorobjev, Harold A. Scheraga & Jorge A. Vila
Pages: 561-574
Published online: 24 Feb 2017
AbstractforCoupled molecular dynamics and continuum electrostatic method to compute the ionization pKa’s of proteins as a function of pH. Test on a large set of proteins | Full Text | References | PDF (881.4 KB) | Supplemental
  • 349 Views
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Article
Insight into the intermolecular recognition mechanism involved in complement component 4 activation through serine protease-trypsin
Vikrant Kumar Sinha, Om Prakash Sharma & Muthuvel Suresh Kumar
Pages: 575-589
Published online: 13 Feb 2017
AbstractforInsight into the intermolecular recognition mechanism involved in complement component 4 activation through serine protease-trypsin | Full Text | References | PDF (4.2 MB)
  • 158 Views
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Article
Exploring pyrazolo[3,4-d]pyrimidine phosphodiesterase 1 (PDE1) inhibitors: a predictive approach combining comparative validated multiple molecular modelling techniques
Sk. Abdul Amin, Sonam Bhargava, Nilanjan Adhikari, Shovanlal Gayen & Tarun Jha
Pages: 590-608
Published online: 13 Feb 2017
AbstractforExploring pyrazolo[3,4-d]pyrimidine phosphodiesterase 1 (PDE1) inhibitors: a predictive approach combining comparative validated multiple molecular modelling techniques | Full Text | References | PDF (5.2 MB) | Supplemental
  • 352 Views
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Article
The effects of pollen, propolis, and caffeic acid phenethyl ester on tyrosine hydroxylase activity and total RNA levels in hypertensive rats caused by nitric oxide synthase inhibition: experimental, docking and molecular dynamic studies
Ramin Ekhteiari Salmas, Serdar Durdagi, Mehmet Fuat Gulhan, Merve Duruyurek, Huda I. Abdullah & Zeliha Selamoglu
Pages: 609-620
Published online: 15 Feb 2017
AbstractforThe effects of pollen, propolis, and caffeic acid phenethyl ester on tyrosine hydroxylase activity and total RNA levels in hypertensive rats caused by nitric oxide synthase inhibition: experimental, docking and molecular dynamic studies | Full Text | References | PDF (1.4 MB)
  • 416 Views
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Article
Structural modulation of factor VIIa by full-length tissue factor (TF1-263): implication of novel interactions between EGF2 domain and TF
Ramesh Prasad & Prosenjit Sen
Pages: 621-633
Published online: 17 Feb 2017
AbstractforStructural modulation of factor VIIa by full-length tissue factor (TF1-263): implication of novel interactions between EGF2 domain and TF | Full Text | References | PDF (4.6 MB) | Supplemental
  • 269 Views
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Article
Theoretical studies on the interaction between the nitrile-based inhibitors and the catalytic triad of Cathepsin K
C. Pitchumani Violet Mary, R. Shankar & S. Vijayakumar
Pages: 634-655
Published online: 20 Feb 2017
AbstractforTheoretical studies on the interaction between the nitrile-based inhibitors and the catalytic triad of Cathepsin K | Full Text | References | PDF (3.7 MB) | Supplemental
  • 187 Views
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Article
Spectroscopic investigation of Bovine Liver Catalase interactions with a novel phen-imidazole derivative of platinum
Roohollah Ghobadi, Adeleh Divsalar, Ali Reza Harifi-Mood & Ali Akbar Saboury
Pages: 656-662
Published online: 20 Feb 2017
AbstractforSpectroscopic investigation of Bovine Liver Catalase interactions with a novel phen-imidazole derivative of platinum | Full Text | References | PDF (819.4 KB) | Supplemental
  • 177 Views
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Article
Scrutiny of the mechanism of small molecule inhibitor preventing conformational transition of amyloid-β42 monomer: insights from molecular dynamics simulations
Suniba Shuaib & Bhupesh Goyal
Pages: 663-678
Published online: 28 Feb 2017
AbstractforScrutiny of the mechanism of small molecule inhibitor preventing conformational transition of amyloid-β42 monomer: insights from molecular dynamics simulations | Full Text | References | PDF (3.4 MB) | Supplemental
  • 460 Views
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Article
Chondrotinase ABC I thermal stability is enhanced by site-directed mutagenesis: a molecular dynamic simulations approach
Kowsar Bagherzadeh, Monireh Maleki, Abolfazl Golestani, Khosro Khajeh & Massoud Amanlou
Pages: 679-688
Published online: 01 Mar 2017
AbstractforChondrotinase ABC I thermal stability is enhanced by site-directed mutagenesis: a molecular dynamic simulations approach | Full Text | References | PDF (2.8 MB) | Supplemental
  • 293 Views
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Article
Influence of semisynthetic modification of the scaffold of a contact domain of HbS on polymerization: role of flexible surface topology in polymerization inhibition
Srinivasulu Sonati, Savita Bhutoria, Muthuchidambaran Prabhakaran & Seetharama A. Acharya
Pages: 689-700
Published online: 01 Mar 2017
AbstractforInfluence of semisynthetic modification of the scaffold of a contact domain of HbS on polymerization: role of flexible surface topology in polymerization inhibition | Full Text | References | PDF (2 MB)
  • 68 Views
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Article
Thermodynamics of globular proteins
Nikolay N. Khechinashvili, Artem V. Kabanov, Maxim S. Kondratyev & Robert V. Polozov
Pages: 701-710
Published online: 14 Mar 2017
AbstractforThermodynamics of globular proteins | Full Text | References | PDF (489.2 KB)
  • 290 Views
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Article
Spectroscopic investigation on interaction of biogenic, Croton bonplandianum leaves extract mediated potential bactericidal silver nanoparticles with human hemoglobin and human serum albumin
Maidul Beg, Anukul Maji, Amit Kumar Mandal, Somnath Das, Pradeep K. Jha & Maidul Hossain
Pages: 711-723
Published online: 28 Feb 2017
AbstractforSpectroscopic investigation on interaction of biogenic, Croton bonplandianum leaves extract mediated potential bactericidal silver nanoparticles with human hemoglobin and human serum albumin | Full Text | References | PDF (2.5 MB) | Supplemental
  • 207 Views
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Article
Computational characterization of residue couplings and micropolymorphism-induced changes in the dynamics of two differentially disease-associated human MHC class-I alleles
Onur Serçinoğlu & Pemra Ozbek
Pages: 724-740
Published online: 01 Mar 2017
AbstractforComputational characterization of residue couplings and micropolymorphism-induced changes in the dynamics of two differentially disease-associated human MHC class-I alleles | Full Text | References | PDF (9.3 MB) | Supplemental
  • 362 Views
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Article
In silico investigation on the inhibition of Aβ42 aggregation by Aβ40 peptide by potential of mean force study
Mary Dutta & Venkata Satish Kumar Mattaparthi
Pages: 741-752
Published online: 13 Mar 2017
AbstractforIn silico investigation on the inhibition of Aβ42 aggregation by Aβ40 peptide by potential of mean force study | Full Text | References | PDF (3 MB) | Supplemental
  • 213 Views
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Letter to the Editor

Letter
Structural stability of β-lactoglobulin in the presence of cetylpyridinum bromide: spectroscopic and molecular docking studies
Zahra Chavoshpour-Natanzi, Mehdi Sahihi & Sajjad Gharaghani
Pages: 753-760
Published online: 05 Mar 2017
First Page PreviewforStructural stability of β-lactoglobulin in the presence of cetylpyridinum bromide: spectroscopic and molecular docking studies | Full Text | References | PDF (1.4 MB)
  • 109 Views
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Letter
Biospectroscopic analysis of human breast cancer tissue: probing infrared signatures to comprehend biochemical alterations
Ranjana Mehrotra, Gunjan Tyagi, Sonika Charak, Bhumika Ray, Geeta Kadayaprath, Harit Chaturvedi, Urmi Mukherjee & Andleeb Abrari
Pages: 761-766
Published online: 08 Mar 2017
First Page PreviewforBiospectroscopic analysis of human breast cancer tissue: probing infrared signatures to comprehend biochemical alterations | Full Text | References | PDF (225.3 KB)
  • 146 Views
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Research Articles

Article
Structural and mechanistic insights into nuclear transport and delivery of the critical pluripotency factor Oct4 to DNA
Takahide Okuyama, Ryosuke Yamagishi, Jiro Shimada, Masaaki Ikeda, Yayoi Maruoka & Hiroki Kaneko
Pages: 767-778
Published online: 17 Feb 2017
AbstractforStructural and mechanistic insights into nuclear transport and delivery of the critical pluripotency factor Oct4 to DNA | Full Text | References | PDF (3 MB) | Supplemental
  • 1322 Views
  • 2 CrossRef citations
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Open Access
Article
Evaluation of DNA, BSA binding, and antimicrobial activity of new synthesized neodymium complex containing 29-dimethyl 110-phenanthroline
Zohreh Moradi, Mozhgan Khorasani-Motlagh, Ali Reza Rezvani & Meissam Noroozifar
Pages: 779-794
Published online: 21 Feb 2017
AbstractforEvaluation of DNA, BSA binding, and antimicrobial activity of new synthesized neodymium complex containing 29-dimethyl 110-phenanthroline | Full Text | References | PDF (2.4 MB) | Supplemental
  • 152 Views
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Article
Multi-spectroscopic and molecular modelling approach to investigate the interaction of riboflavin with human serum albumin
Md. Maroof Alam, Faizan Abul Qais, Iqbal Ahmad, Parvez Alam, Rizwan Hasan Khan & Imrana Naseem
Pages: 795-809
Published online: 09 Mar 2017
AbstractforMulti-spectroscopic and molecular modelling approach to investigate the interaction of riboflavin with human serum albumin | Full Text | References | PDF (2.5 MB) | Supplemental
  • 547 Views
  • 69 CrossRef citations
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Letter to the Editor

Letter
Molecular binding mechanism of 5-hydroxy-1-methylpiperidin-2-one with human serum albumin
Sangilimuthu Alagar Yadav, Daniel Pushparaju Yeggoni, Elsinraju Devadasu & Rajagopal Subramanyam
Pages: 810-817
Published online: 22 Mar 2017
First Page PreviewforMolecular binding mechanism of 5-hydroxy-1-methylpiperidin-2-one with human serum albumin | Full Text | References | PDF (1.4 MB) | Supplemental
  • 128 Views
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