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ORCIDComputational Biology and Chemistry, Volume 83
Volume 83, December 2019
- Roger Sá da Silva, Luis Fernando Marins, Daniela Volcan Almeida, Karina dos Santos Machado, Adriano Velasque Werhli
:
A comparison of classifiers for predicting the class color of fluorescent proteins. - Michael Vincent, Santiago Schnell:
Disorder Atlas: Web-based software for the proteome-based interpretation of intrinsic disorder predictions. - Phoom Chairatana, Jitti Niramitranon, Prapasiri Pongprayoon:
Dynamics of human defensin 5 (HD5) self-assembly in solution: Molecular simulations/insights. - Shuping Cheng, Lu Zhang, Jianjun Tan, Weikang Gong, Chunhua Li, Xiaoyi Zhang:
DM-RPIs: Predicting ncRNA-protein interactions using stacked ensembling strategy. - Priya Kumari, Raju Poddar:
A comparative multivariate analysis of nitrilase enzymes: An ensemble based computational approach. - Flávia S. Zandonadi, Elisa Castañeda Santa Cruz, Johanna Korvala:
New SDC function prediction based on protein-protein interaction using bioinformatics tools. - Azminah Azminah, Linda Erlina, Maksum Radji, Abdul Mun'im, Rezi Riadhi Syahdi, Arry Yanuar:
In silico and in vitro identification of candidate SIRT1 activators from Indonesian medicinal plants compounds database. - Ankita Behl, Prakash Chandra Mishra:
Structural insights into the binding mechanism of Plasmodium falciparum exported Hsp40-Hsp70 chaperone pair. - Jun Li, Ge'an Wu, Qiang Fu, Heng'an Ge, Shu Liu, Xiaolong Li, Biao Cheng:
Exploring the influence of conserved lysine69 on the catalytic activity of the helicobacter pylori shikimate dehydrogenase: A combined QM/MM and MD simulations. - João Marcos Galúcio, Elton Figueira Monteiro, Deivid Almeida de Jesus, Clauber Henrique Costa, Raissa Caroline Siqueira, Gabriela Bianchi dos Santos, Jerônimo Lameira, Kauê Santana da Costa:
In silico identification of natural products with anticancer activity using a chemo-structural database of Brazilian biodiversity. - Aditi Wagle, Su Hui Seong, María Julia Castro, María Belén Faraoni, Ana Paula Murray, Hyun Ah Jung, Jae Sue Choi:
Influence of functional moiety in lupane-type triterpenoids in BACE1 inhibition. - Jorge Félix Beltrán Lissabet, Lisandra Herrera Belén, Jorge G. Farias:
TTAgP 1.0: A computational tool for the specific prediction of tumor T cell antigens. - Nouman Rasool, Waqar Hussain, Yaser Daanial Khan:
Revelation of enzyme activity of mutant pyrazinamidases from Mycobacterium tuberculosis upon binding with various metals using quantum mechanical approach. - Nikita Soni, Sunil Kumar Swain, Ravi Kant, Aditya Singh, Rahul Ravichandran, Suresh K. Verma, Pritam Kumar Panda, Mrutyunjay Suar:
Landscape of ROD9 Island: Functional annotations and biological network of hypothetical proteins in Salmonella enterica. - Chenling Pan, Hao Meng, Shuqun Zhang, Zhili Zuo, Yuehai Shen, Liangliang Wang, Kwen-Jen Chang:
Homology modeling and 3D-QSAR study of benzhydrylpiperazine δ opioid receptor agonists. - Hajar Sirous, Giulia Chemi, Giuseppe Campiani, Simone Brogi:
An integrated in silico screening strategy for identifying promising disruptors of p53-MDM2 interaction. - Arun K. G., Sharanya C. S., J. Abhithaj, C. Sadasivan:
Biochemical and computational insights of adenosine deaminase inhibition by Epigallocatechin gallate. - Xue-Zhen Liang, Rui Li, Bo Xu, Di Luo, Guang-Bo Liu, Jiang Peng, Gang Li:
Systematic evaluation of the mechanisms of zoledronic acid based on network pharmacology. - Mousam Kumar Ram, Koel Mukherjee, Dev Mani Pandey:
Identification of miRNA, their targets and miPEPs in peanut (Arachis hypogaea L.). - Vladimir R. Vukic, Davor M. Loncar, Dajana V. Vukic, Lidija R. Jevric, Goran Benedekovic, Jovana Francuz, Vesna Kojic, Milica Z. Karadzic Banjac, Velimir Popsavin:
In vitro antitumor activity, ADME-Tox and 3D-QSAR of synthesized and selected natural styryl lactones. - Supriyo Chakraborty, Parvin A. Barbhuiya, Gulshana A. Mazumder, Bornali Deb, Arif Uddin:
Compositional features and codon usage pattern of TP63 gene. - Shailima Rampogu, Shraddha Parate, Saravanan Parameswaran, Chanin Park, Ayoung Baek, Minky Son, YoHan Park, Seok Ju Park, Keun Woo Lee:
Natural compounds as potential Hsp90 inhibitors for breast cancer-Pharmacophore guided molecular modelling studies. - Mohamad Fawzi Mahomoodally, Carene Marie Nancy Picot-Allain, M. Hosenally, Asli Ugurlu, Adriano Mollica, Azzurra Stefanucci, Eulogio J. Llorent-Martínez, Mehmet Cengiz Baloglu, Gokhan Zengin:
Multi-targeted potential of Pittosporum senacia Putt.: HPLC-ESI-MSn analysis, in silico docking, DNA protection, antimicrobial, enzyme inhibition, anti-cancer and apoptotic activity. - Nisar Wani, Khalid Raza:
Integrative approaches to reconstruct regulatory networks from multi-omics data: A review of state-of-the-art methods. - Di Ding, Siyu Han, Hui Zhang, Ye He, Ying Li:
Predictive biomarkers of colorectal cancer. - Basit Jabbar, Muhammad Shahzad Iqbal, Anicet A. Batcho, Idrees A. Nasir, Bushra Rashid, Tayyab Husnain, Robert J. Henry:
Target prediction of candidate miRNAs from Oryza sativa for silencing the RYMV genome. - Muhammad Saqib, Attia Rabbani, Ubaid Ahmed Nisar, Waqas Ashraf, Shamsul Qamar:
Kinetic flux vector splitting scheme for solving non-reactive multi-component flows. - Mayank, Ashutosh Singh, Navneet Kaur, Neha Garg, Narinder Singh:
Anticancer SAR establishment and novel accruing signal transduction model of drug action using biscoumarin scaffold. - Wenhao Jiang, Zheng Zhang, Yan Sun, Yajuan Zhang, Luyu Zhang, Handeng Liu, Rui Peng:
Construction and analysis of a diabetic nephropathy related protein-protein interaction network reveals nine critical and functionally associated genes. - Nazanin Gholampour-Faroji, Razieh Farazmand, Jafar Hemmat, Aliakbar Haddad-Mashadrizeh:
Modeling, stability and the activity assessment of glutathione reductase from Streptococcus Thermophilus; Insights from the in-silico simulation study. - Prakash Bansode, R. Anantacharya, Maruti Dhanavade, Subodh Kamble, Sagar Barale, Kailas Sonawane, Nayak D. Satyanarayan, Gajanan Rashinkar:
Evaluation of drug candidature: In silico ADMET, binding interactions with CDK7 and normal cell line studies of potentially anti-breast cancer enamidines. - Ying-Zhan Sun, Jing-Wei Wu, Xin-Hua Lu, Ying Ma, Run-Ling Wang:
Exploring the effect of aplidin on low molecular weight protein tyrosine phosphatase by molecular docking and molecular dynamic simulation study. - Jinxia Gu, Hong Zhu, Dayong Zhu, Ming Li, Mochao Xiao, Dongxia Yan, Shaohui Shen:
VWF, CXCL8 and IL6 might be potential druggable genes for acute coronary syndrome (ACS). - Loo Keat Wei, Leong Shi Quan:
Biomarkers for ischemic stroke subtypes: A protein-protein interaction analysis. - Seira Takitou, Akito Taneda:
Ant colony optimization for predicting RNA folding pathways. - Chiranjeevi Pasala, Sudheer Kumar Katari, Ravina Madhulitha Nalamolu, R. Bitla Aparna, Umamaheswari Amineni:
Integration of core hopping, quantum-mechanics, molecular mechanics coupled binding-energy estimations and dynamic simulations for fragment-based novel therapeutic scaffolds against Helicobacter pylori strains. - Noam Mamet, Gil Harari, Adva Zamir, Ido Bachelet:
Simulating the Monty Hall problem in a DNA sequencing machine. - Mohammad Vahed, Aaron Sweeney, Hiroshi Shirasawa, Majid Vahed:
The initial stage of structural transformation of Aβ42 peptides from the human and mole rat in the presence of Fe2+ and Fe3+: Related to Alzheimer's disease. - Dejiang Kong, Ying Wang, Han-xun Wang, Mingxing Wang, Jian Wang, Mao-Sheng Cheng:
Molecular determinants for ligand binding at Nav1.4 and Nav1.7 channels: Experimental affinity results analyzed by molecular modeling. - M. Lucía Vázquez:
Molecular evolution of the internal transcribed spacers in red oaks (Quercus sect. Lobatae). - Dayse Santos Almeida Cassiano, Isabella Mary Alves Reis, Isabela de Oliveira Estrela, Humberto Fonseca de Freitas, Samuel Silva da Rocha Pita, Jorge Mauricio David, Alexsandro Branco:
Acetylcholinesterase inhibitory activities and bioguided fractionation of the Ocotea percoriacea extracts: HPLC-DAD-MS/MS characterization and molecular modeling of their alkaloids in the active fraction. - V. N. Sameer Hassan, Johanna Lethin, Rasmus Blomberg, Hesam Mousavi, Henrik Aronsson:
In silico based screening of WRKY genes for identifying functional genes regulated by WRKY under salt stress. - Reza Hasanzadeh Ghasemi, Masoud Keramati, Mohammad Hashemi Saleh Mojarrad:
The effect of structure on improvement of the PNA Young modulus: A study of steered molecular dynamics. - Mirjana M. Maljkovic:
DistAA: Database of amino acid distances in proteins and web application for statistical review of distances. - Jang Hoon Kim, Chang Hyun Jin:
Xanthine oxidase inhibitory activity of isoflavonoids from Apios americana. - Chaitanya Sadashiv Jangam, Shovonlal Bhowmick, Rekha Dhondiram Chorge, Lomate Dhanraj Bharatrao, Pritee Chunarkar Patil, Rupesh V. Chikhale, Nora Abdullah AlFaris, Jozaa Zaidan ALTamimi, Saikh Mohammad Wabaidur, Md Ataul Islam:
Pharmacoinformatics-based identification of anti-bacterial catalase-peroxidase enzyme inhibitors. - Xiangyu Zhang, Jianping Mao, Wei Li, Kazuo Koike, Jian Wang:
Improved 3D-QSAR prediction by multiple-conformational alignment: A case study on PTP1B inhibitors. - Qudsia Yousafi, Saba Kanwal, Hamid Rashid, Muhammad Saad Khan, Shahzad Saleem, Muhammad Aslam:
In silico structural and functional characterization and phylogenetic study of alkaline phosphatase in bacterium, Rhizobium leguminosarum (Frank 1879). - Emine Topcu, Kyle K. Biggar:
PeSA: A software tool for peptide specificity analysis. - Yadhu Suneja, Anil Kumar Gupta, Parveen Chhuneja, Navtej Singh Bains:
Molecular evolution and structural variations in nuclear encoded chloroplast localized heat shock protein 26 (sHSP26) from genetically diverse wheat species. - Sarthak Mishra, Yash Pratap Rastogi, Suraiya Jabin, Punit Kaur, Mohammad Amir, Shabnam Khatun:
A deep learning ensemble for function prediction of hypothetical proteins from pathogenic bacterial species. - Juncai Xin, Ting Fan, Pan Guo, Ju Wang:
Identification of functional divergence sites in dopamine receptors of vertebrates. - Huiwei Zhou, Xuefei Li, Weihong Yao, Zhuang Liu, Shixian Ning, Chengkun Lang, Lei Du:
Improving neural protein-protein interaction extraction with knowledge selection. - Hossein Fallahi, Rasoul Godini:
System-level responses to cisplatin in pro-apoptotic stages of breast cancer MCF-7 cell line. - Sudhan Debnath, Manupati Kanakaraju, Minarul Islam, Ragini Yeeravalli, Debanjan Sen, Amitava Das:
In silico design, synthesis and activity of potential drug-like chrysin scaffold-derived selective EGFR inhibitors as anticancer agents. - Nutan Chauhan, Raju Poddar:
In silico pharmacophore modeling and simulation studies for searching potent antileishmanials targeted against Leishmania donovani nicotinamidase. - Wenbin Liu, Yugai Du, Gang Fang, Zheng Kou, Xianghong Wang, Henry Han:
Efficient Gaussian sample specific network marker discovery and drug enrichment analysis validation. - Xiaohui Lin, Chao Li, Weijie Ren, Xiao Luo, Yanpeng Qi:
A new feature selection method based on symmetrical uncertainty and interaction gain. - Sumith Yesudasan, Rodney D. Averett:
Recent advances in computational modeling of fibrin clot formation: A review. - P. B. Jayaraj, Samyak Jain:
Ligand based virtual screening using SVM on GPU. - Fatemeh Khani-Habibabadi, Shahrzad Askari, Javad Zahiri, Mohammad Reza Javan, Mehrdad Behmanesh:
Novel BDNF-regulatory microRNAs in neurodegenerative disorders pathogenesis: An in silico study. - Thitiya Boonma, Bodee Nutho, Thanyada Rungrotmongkol, Nadtanet Nunthaboot:
Understanding of the drug resistance mechanism of hepatitis C virus NS3/4A to paritaprevir due to D168N/Y mutations: A molecular dynamics simulation perspective. - Mingfei Ji, Yelei Ding, Xiaolong Li, Ningfang Mao, Jie Chen:
Computational investigation of a ternary model of SnoN-SMAD3-SMAD4 complex. - Benjamin L. Skidmore, James M. Briggs:
RNAdemocracy: an ensemble method for RNA secondary structure prediction using consensus scoring. - Sharath Belenahalli Shekarappa, Shivananda Kandagalla, Vikas H. Malojirao, Pavan Kumar G. S., Prabhakar B. T., Manjunatha Hanumanthappa:
A systems biology approach to identify the key targets of curcumin and capsaicin that downregulate pro-inflammatory pathways in human monocytes. - Jie Kong, Liuxia Li, Lu Zhimin, Jiaxin Yan, Ding Ji, Yanfeng Chen, Yuanyuan Wu, Xu Chen, Haiyan Shao, Jiehua Wang, Zhanyun Da:
Potential protein biomarkers for systemic lupus erythematosus determined by bioinformatics analysis. - Kaiyang Qu, Feng Gao, Fei Guo, Quan Zou:
Taxonomy dimension reduction for colorectal cancer prediction. - Georcki Ropón-Palacios, Manuel E. Chenet-Zuta, Kewin Otazu, Gustavo E. Olivos-Ramirez, Ihosvany Camps:
Novel multi-epitope protein containing conserved epitopes from different Leishmania species as potential vaccine candidate: Integrated immunoinformatics and molecular dynamics approach.
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