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ORCIDComputational Biology and Chemistry, Volume 99
Volume 99, August 2022
- Ysaias José Alvarado
, Yosmari Olivarez, Carla Lossada, Joan Vera-Villalobos, José Luis Paz, Eddy Vera, Marcos Loroño, Alejandro Vivas, Fernando Javier Torres, Laura N. Jeffreys, María Laura Hurtado-León, Lenin González-Paz:
Interaction of the new inhibitor paxlovid (PF-07321332) and ivermectin with the monomer of the main protease SARS-CoV-2: A volumetric study based on molecular dynamics, elastic networks, classical thermodynamics and SPT. 107692 - Saptarshi Biswas, Sumagna Dey, Pradyut Nath, Subhrapratim Nath:
Cipher constrained encoding for constraint optimization in extended nucleic acid memory. 107696 - Yi Li, Yaning Yang, Xu Steven Xu, Min Yuan, Alzheimer's Disease Neuroimaging Initiative:
Bias correction for multiple covariate analysis using empirical bayesian estimation in mixed-effects models for longitudinal data. 107697 - Zhigang Zhang, Baichun Hu, Johnson Joseph, Ying Wang, Jianping Mao, Haoyu Zhang, Qi Ma, Yaoliang Zhang, Jian Wang:
Stable H-bond networks are crucial for selective CDK4 inhibition revealed from comprehensive in silico investigation. 107699 - M. A. Hakim Newton, Julia Rahman, Rianon Zaman, Abdul Sattar:
Enhancing protein contact map prediction accuracy via ensembles of inter-residue distance predictors. 107700 - Mohammad Reza Keyvanpour, Faraneh Haddadi, Soheila Mehrmolaei:
DTIP-TC2A: An analytical framework for drug-target interactions prediction methods. 107707 - Soundarya Priya Alexandar, Ragothaman Yennamalli, Venkatasubramanian Ulaganathan:
Coarse grained modelling highlights the binding differences in the two different allosteric sites of the Human Kinesin EG5 and its implications in inhibitor design. 107708 - Hongliang Zou, Fan Yang, Zhijian Yin:
Integrating multiple sequence features for identifying anticancer peptides. 107711 - Yayu Xie, Pei Cao, Yuan Qin, Xiru Wu, Bingyao Huang, Kai Li, Yonghong Liu:
Catalytic activity in vitro of the human protein kinase ASK1 mutants: Experimental and molecular simulation study. 107712 - Yeeun An, Chaeyoung Lee:
Mixed model-based eQTL analysis reveals lncRNAs associated with regulation of genes involved in sex determination and spermatogenesis: The key to understanding human gender imbalance. 107713 - Daner Acunha Silveira, Shantanu Gupta, Marialva Sinigaglia, José Carlos Merino Mombach:
The Wnt pathway can stabilize hybrid phenotypes in the epithelial-mesenchymal transition: A logical modeling approach. 107714 - Dian He, Xuedong Li, Songsong Wang, Chengzhao Wang, Xingang Liu, Yang Zhang, Yan Cui, Sijiu Yu:
Mechanism of drug resistance of BVDV induced by F224S mutation in RdRp: A case study of VP32947. 107715 - Annemarie Danielsson, Malgorzata M. Kogut, Martyna Maszota-Zieleniak, Pradeep Chopra, Geert-Jan Boons, Sergey A. Samsonov:
Molecular dynamics-based descriptors of 3-O-Sulfated Heparan sulfate as contributors of protein binding specificity. 107716 - Armin Behjati, Fatemeh Zare-Mirakabad, Seyed Shahriar Arab, Abbas Nowzari-Dalini:
Protein sequence profile prediction using ProtAlbert transformer. 107717 - Xiaoqian Huang, Yi Shi, Jing Yan, Wenyan Qu, Xiaoyi Li, Jianjun Tan:
LPI-CSFFR: Combining serial fusion with feature reuse for predicting LncRNA-protein interactions. 107718 - Zhong-Rui Zhang, Zhen-Ran Jiang:
GraphDPA: Predicting drug-pathway associations by graph convolutional networks. 107719 - Xuan Wang, Junqing Li, Tihao Huang:
CNVABNN: An AdaBoost algorithm and neural networks-based detection of copy number variations from NGS data. 107720 - Ekampreet Singh, Rajat Kumar Jha, Rameez Jabeer Khan, Ankit Kumar, Monika Jain, Jayaraman Muthukumaran, Amit Kumar Singh:
A computational essential dynamics approach to investigate structural influences of ligand binding on Papain like protease from SARS-CoV-2. 107721 - Guanghui Li, Yawei Lin, Jiawei Luo, Qiu Xiao, Cheng Liang:
GGAECDA: Predicting circRNA-disease associations using graph autoencoder based on graph representation learning. 107722 - Abdullahi Ibrahim Uba, Harika Aluwala, Haiguang Liu, Chun Wu:
Elucidation of partial activation of cannabinoid receptor type 2 and identification of potential partial agonists: Molecular dynamics simulation and structure-based virtual screening. 107723 - Yanshuang Shi, Mengke Sheng, Qing Zhou, Yuyao Liao, Lijing Lv, Jiaqi Yang, Xinhui Peng, Shuai Cen, Xingxing Dai, Xinyuan Shi:
Construction of the small intestine on molecular dynamics simulation and preliminary exploration of drug intestinal absorption prediction. 107724 - Hye-Jin Yoon, Jian Jeong, Guun Kim, Hyung Ho Lee, Soonmin Jang:
The point mutation of the cholesterol trafficking membrane protein NPC1 may affect its proper function in more than a single step: Molecular dynamics simulation study. 107725 - Muratcan Mentes, Basak Buse Karakuzulu, Gönlüm Bahar Uçar, Cihangir Yandim:
Comparative molecular dynamics analyses on PIK3CA hotspot mutations with PI3Kα specific inhibitors and ATP. 107726 - Malgorzata M. Kogut, Annemarie Danielsson, Sylvie Ricard-Blum, Sergey A. Samsonov:
Impact of calcium ions on the structural and dynamic properties of heparin oligosaccharides by computational analysis. 107727 - Nguyen-Quoc-Khanh Le, Quang-Thai Ho, Van-Nui Nguyen, Jung-Su Chang:
BERT-Promoter: An improved sequence-based predictor of DNA promoter using BERT pre-trained model and SHAP feature selection. 107732 - Zihang Wang, Yingbo Cui, Shaoliang Peng, Xiangke Liao, Yangbo Yu:
MinimapR: A parallel alignment tool for the analysis of large-scale third-generation sequencing data. 107735
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