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COVID answers in Scientific Journals all over the world


67 Results       Page 1

 [1] 
American Chemical Society: Journal of Chemical Information and Modeling
  original article Date Title Authors   All Authors
1 [GO] 2022―May―18 Computational Analysis of the SARS-CoV-2 RBD-ACE2-Binding Process Based on MD and the 3D-RISM Theory Norio Yoshida, Yutaka Maruyama, Ayori Mitsutake, Akiyoshi Kuroda, Ryo Fujiki, Kodai Kanemaru, et al. (+4)
2 [GO] 2022―May―12 Transmembrane Protease Serine 2 Proteolytic Cleavage of the SARS-CoV-2 Spike Protein: A Mechanistic Quantum Mechanics/Molecular Mechanics Study to Inspire the Design of New Drugs To Fight the COVID-19 Pandemic Luís M. C. Teixeira, João T. S. Coimbra, Maria João Ramos, Pedro Alexandrino Fernandes
3 [GO] 2022―May―09 SARS-CoV-2 Delta Variant Decreases Nanobody Binding and ACE2 Blocking Effectivity Mert Golcuk, Aysima Hacisuleyman, Sema Zeynep Yilmaz, Elhan Taka, Ahmet Yildiz, Mert Gur
4 [GO] 2022―Apr―18 Impact of Remdesivir Incorporation along the Primer Strand on SARS-CoV-2 RNA-Dependent RNA Polymerase Sehr Naseem-Khan, Madison B. Berger, Emmett M. Leddin, Yazdan Maghsoud, G. Andrés Cisneros
5 [GO] 2022―Apr―11 Graph Convolutional Network-Based Screening Strategy for Rapid Identification of SARS-CoV-2 Cell-Entry Inhibitors Peng Gao, Miao Xu, Qi Zhang, Catherine Z Chen, Hui Guo, Yihong Ye, et al. (+2)
6 [GO] 2022―Apr―04 Landscape-Based Protein Stability Analysis and Network Modeling of Multiple Conformational States of the SARS-CoV-2 Spike D614G Mutant: Conformational Plasticity and Frustration-Induced Allostery as Energetic Drivers of Highly Transmissible Spike Variants Gennady M. Verkhivker, Steve Agajanian, Ryan Kassab, Keerthi Krishnan
7 [GO] 2022―Mar―21 Interaction Analysis of the Spike Protein of Delta and Omicron Variants of SARS-CoV-2 with hACE2 and Eight Monoclonal Antibodies Using the Fragment Molecular Orbital Method Sungbo Hwang, Seung-Hwa Baek, Daeui Park
8 [GO] 2022―Mar―04 Halogenated Baicalein as a Promising Antiviral Agent toward SARS-CoV-2 Main Protease Kowit Hengphasatporn, Patcharin Wilasluck, Peerapon Deetanya, Kittikhun Wangkanont, Warinthorn Chavasiri, Peerapat Visitchanakun, et al. (+6)
9 [GO] 2022―Feb―11 Evaluation of Interactions between SARS-CoV-2 RBD and Full-Length ACE2 with Coarse-Grained Molecular Dynamics Simulations Baocai Ma, Zuoheng Zhang, Yan Li, Xubo Lin, Ning Gu
10 [GO] 2022―Feb―04 Effect of an Inhibitor on the ACE2-Receptor-Binding Domain of SARS-CoV-2 Gaurav Sharma, Lin Frank Song, Kenneth M. Merz
11 [GO] 2022―Feb―02 Computational Identification of Possible Allosteric Sites and Modulators of the SARS-CoV-2 Main Protease Debarati DasGupta, Wallace K. B. Chan, Heather A. Carlson
12 [GO] 2022―Jan―24 R346K Mutation in the Mu Variant of SARS-CoV-2 Alters the Interactions with Monoclonal Antibodies from Class 2: A Free Energy Perturbation Study Filip Fratev
13 [GO] 2022―Jan―21 A Workflow of Integrated Resources to Catalyze Network Pharmacology Driven COVID-19 Research Gergely Zahoránszky-Kőhalmi, Vishal B. Siramshetty, Praveen Kumar, Manideep Gurumurthy, Busola Grillo, Biju Mathew, et al. (+13)
14 [GO] 2022―Jan―21 Structural Insights into the Cofactor Role of Heparin/Heparan Sulfate in Binding between the SARS-CoV-2 Spike Protein and Host Angiotensin-Converting Enzyme II Xiaocong Wang, Lihua Bie, Jun Gao
15 [GO] 2022―Jan―11 Screening for Inhibitors of Main Protease in SARS-CoV-2: In Silico and In Vitro Approach Avoiding Peptidyl Secondary Amides Kazuki Z. Yamamoto, Nobuaki Yasuo, Masakazu Sekijima
16 [GO] 2021―Dec―30 Effect of Cysteine Oxidation in SARS-CoV-2 Receptor-Binding Domain on Its Interaction with Two Cell Receptors: Insights from Atomistic Simulations Maryam Ghasemitarei, Angela Privat-Maldonado, Maksudbek Yusupov, Shadi Rahnama, Annemie Bogaerts, Mohammad Reza Ejtehadi
17 [GO] 2021―Dec―16 Supramolecular Organization of SARS-CoV and SARS-CoV-2 Virions Revealed by Coarse-Grained Models of Intact Virus Envelopes Beibei Wang, Changqing Zhong, D. Peter Tieleman
18 [GO] 2021―Dec―13 Modeling the Structure-Activity Relationship of Arbidol Derivatives and Other SARS-CoV-2 Fusion Inhibitors Targeting the S2 Segment of the Spike Protein Matthew R. Freidel, Roger S. Armen
19 [GO] 2021―Nov―29 Mechanistic Insights into SARS-CoV-2 Main Protease Inhibition Reveals Hotspot Residues Parthiban Marimuthu, Suresh Gorle, Konda Reddy Karnati
20 [GO] 2021―Nov―22 N501Y and K417N Mutations in the Spike Protein of SARS-CoV-2 Alter the Interactions with Both hACE2 and Human-Derived Antibody: A Free Energy of Perturbation Retrospective Study Filip Fratev
21 [GO] 2021―Nov―22 Discovery of Diverse Natural Products as Inhibitors of SARS-CoV-2 Mpro Protease through Virtual Screening Jaime Rubio-Martínez, Ana Jiménez-Alesanco, Laura Ceballos-Laita, David Ortega-Alarcón, Sonia Vega, Cristina Calvo, et al. (+7)
22 [GO] 2021―Nov―19 Exploration of SARS-CoV-2 3CLpro Inhibitors by Virtual Screening Methods, FRET Detection, and CPE Assay Jun Zhao, Qinhai Ma, Baoyue Zhang, Pengfei Guo, Zhe Wang, Yi Liu, et al. (+4)
23 [GO] 2021―Nov―18 High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor Austin Clyde, Stephanie Galanie, Daniel W. Kneller, Heng Ma, Yadu Babuji, Ben Blaiszik, et al. (+24)
24 [GO] 2021―Nov―16 COVID-19 Knowledge Extractor (COKE): A Curated Repository of Drug-Target Associations Extracted from the CORD-19 Corpus of Scientific Publications on COVID-19 Daniel Korn, Vera Pervitsky, Tesia Bobrowski, Vinicius M. Alves, Charles Schmitt, Chris Bizon, et al. (+5)
25 [GO] 2021―Nov―16 Unraveling the Molecular Mechanism of Recognition of Human Interferon-Stimulated Gene Product 15 by Coronavirus Papain-Like Proteases: A Multiscale Simulation Study Rajarshi Roy, Nisha Amarnath Jonniya, Sayan Poddar, Md Fulbabu Sk, Parimal Kar
26 [GO] 2021―Oct―25 Synergistic Effects of Natural Compounds Toward Inhibition of SARS-CoV-2 3CL Protease Avinash Mishra, Wajihul Hasan Khan, Anurag S. Rathore
27 [GO] 2021―Oct―21 Drug Repurposing to Identify Nilotinib as a Potential SARS-CoV-2 Main Protease Inhibitor: Insights from a Computational and In Vitro Study Souvik Banerjee, Shalini Yadav, Sourav Banerjee, Sayo O. Fakayode, Jyothi Parvathareddy, Walter Reichard, et al. (+8)
28 [GO] 2021―Oct―16 Structure-Function Analysis of Resistance to Bamlanivimab by SARS-CoV-2 Variants Kappa, Delta, and Lambda Shufeng Liu, Tien Huynh, Charles B. Stauft, Tony T. Wang, Binquan Luan
29 [GO] 2021―Sep―28 Binding Mechanism of Neutralizing Nanobodies Targeting SARS-CoV-2 Spike Glycoprotein Mert Golcuk, Aysima Hacisuleyman, Burak Erman, Ahmet Yildiz, Mert Gur
30 [GO] 2021―Sep―22 Allosteric Control of Structural Mimicry and Mutational Escape in the SARS-CoV-2 Spike Protein Complexes with the ACE2 Decoys and Miniprotein Inhibitors: A Network-Based Approach for Mutational Profiling of Binding and Signaling Gennady M. Verkhivker, Steve Agajanian, Deniz Yasar Oztas, Grace Gupta
31 [GO] 2021―Sep―10 Special Features of COVID-19 in the FMODB: Fragment Molecular Orbital Calculations and Interaction Energy Analysis of SARS-CoV-2-Related Proteins Kaori Fukuzawa, Koichiro Kato, Chiduru Watanabe, Yusuke Kawashima, Yuma Handa, Ami Yamamoto, et al. (+5)
32 [GO] 2021―Sep―02 SARS-CoV-2 Variants Are Selecting for Spike Protein Mutations That Increase Protein Stability David Shorthouse, Benjamin A. Hall
33 [GO] 2021―Sep―01 SARS-CoV-2 Spike Protein Mutations and Escape from Antibodies: A Computational Model of Epitope Loss in Variants of Concern Alice Triveri, Stefano A. Serapian, Filippo Marchetti, Filippo Doria, Silvia Pavoni, Fabrizio Cinquini, et al. (+4)
34 [GO] 2021―Aug―24 Computationally Designed ACE2 Decoy Receptor Binds SARS-CoV-2 Spike (S) Protein with Tight Nanomolar Affinity Brandon Havranek, Kui K. Chan, Austin Wu, Erik Procko, Shahidul M. Islam
35 [GO] 2021―Aug―24 Key Interacting Residues between RBD of SARS-CoV-2 and ACE2 Receptor: Combination of Molecular Dynamics Simulation and Density Functional Calculation Bahaa Jawad, Puja Adhikari, Rudolf Podgornik, Wai-Yim Ching
36 [GO] 2021―Aug―17 Discovery of Novel Small-Molecule Inhibitors of SARS-CoV-2 Main Protease as Potential Leads for COVID-19 Treatment Anjela Manandhar, Vunnam Srinivasulu, Mohamad Hamad, Hamadeh Tarazi, Hany Omar, Dennis J. Colussi, et al. (+6)
37 [GO] 2021―Aug―13 Machine Learning Models Identify Inhibitors of SARS-CoV-2 Victor O. Gawriljuk, Phyo Phyo Kyaw Zin, Ana C. Puhl, Kimberley M. Zorn, Daniel H. Foil, Thomas R. Lane, et al. (+10)
38 [GO] 2021―Aug―04 Pharmacophore Model for SARS-CoV-2 3CLpro Small-Molecule Inhibitors and in Vitro Experimental Validation of Computationally Screened Inhibitors Enrico Glaab, Ganesh Babu Manoharan, Daniel Abankwa
39 [GO] 2021―Jul―27 Comprehensive Consensus Analysis of SARS-CoV-2 Drug Repurposing Campaigns Hazem Mslati, Francesco Gentile, Carl Perez, Artem Cherkasov
40 [GO] 2021―Jul―27 Strengths and Weaknesses of Docking Simulations in the SARS-CoV-2 Era: the Main Protease (Mpro) Case Study Manuel A. Llanos, Melisa E. Gantner, Santiago Rodriguez, Lucas N. Alberca, Carolina L. Bellera, Alan Talevi, Luciana Gavernet
41 [GO] 2021―Jul―23 Knowledge Graph-Based Approaches to Drug Repurposing for COVID-19 Jacob Al-Saleem, Roger Granet, Srinivasan Ramakrishnan, Natalie A. Ciancetta, Catherine Saveson, Chris Gessner, Qiongqiong Zhou
42 [GO] 2021―Jul―19 Structure-Based Discovery of Novel Nonpeptide Inhibitors Targeting SARS-CoV-2 Mpro Jingyi Yang, Xiaoyuan Lin, Na Xing, Zhao Zhang, Haiwei Zhang, Haibo Wu, Weiwei Xue
43 [GO] 2021―Jun―22 Anchor-Locker Binding Mechanism of the Coronavirus Spike Protein to Human ACE2: Insights from Computational Analysis Yalong Cong, Yinghui Feng, Hui Ni, Fengdong Zhi, Yulu Miao, Bohuan Fang, et al. (+2)
44 [GO] 2021―May―28 Benchmarking the Ability of Common Docking Programs to Correctly Reproduce and Score Binding Modes in SARS-CoV-2 Protease Mpro Shani Zev, Keren Raz, Renana Schwartz, Reem Tarabeh, Prashant Kumar Gupta, Dan T. Major
45 [GO] 2021―May―03 Elucidation of Cryptic and Allosteric Pockets within the SARS-CoV-2 Main Protease Terra Sztain, Rommie Amaro, J. Andrew McCammon
46 [GO] 2021―Apr―15 Benchmark of Popular Free Energy Approaches Revealing the Inhibitors Binding to SARS-CoV-2 Mpro Son Tung Ngo, Nguyen Minh Tam, Minh Quan Pham, Trung Hai Nguyen
47 [GO] 2021―Mar―30 Lead Discovery of SARS-CoV-2 Main Protease Inhibitors through Covalent Docking-Based Virtual Screening Giorgio Amendola, Roberta Ettari, Santo Previti, Carla Di Chio, Anna Messere, Salvatore Di Maro, et al. (+6)
48 [GO] 2021―Mar―18 Macrolides May Prevent Severe Acute Respiratory Syndrome Coronavirus 2 Entry into Cells: A Quantitative Structure Activity Relationship Study and Experimental Validation Jorge Galvez, Riccardo Zanni, Maria Galvez-Llompart, Jose Maria Benlloch
49 [GO] 2021―Mar―03 Biostructural Models for the Binding of Nucleoside Analogs to SARS-CoV-2 RNA-Dependent RNA Polymerase Andrew J. Prussia, Spandan Chennamadhavuni
50 [GO] 2021―Feb―23 Shedding Light on the Inhibitory Mechanisms of SARS-CoV-1/CoV-2 Spike Proteins by ACE2-Designed Peptides Frederico Campos Freitas, Paulo Henrique Borges Ferreira, Denize Cristina Favaro, Ronaldo Junio de Oliveira
51 [GO] 2021―Feb―06 Targeting SARS-CoV-2 M3CLpro by HCV NS3/4a Inhibitors: In Silico Modeling and In Vitro Screening Anjela Manandhar, Benjamin E. Blass, Dennis J. Colussi, Imane Almi, Magid Abou-Gharbia, Michael L. Klein, Khaled M. Elokely
52 [GO] 2021―Jan―10 Computational Insight Into the Mechanism of SARS-CoV-2 Membrane Fusion Subhomoi Borkotoky, Debajit Dey, Manidipa Banerjee
53 [GO] 2020―Dec―17 Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19 A. Acharya, R. Agarwal, M. B. Baker, J. Baudry, D. Bhowmik, S. Boehm, et al. (+45)
54 [GO] 2020―Nov―11 Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease Helen M. Deeks, Rebecca K. Walters, Jonathan Barnoud, David R. Glowacki, Adrian J. Mulholland
55 [GO] 2020―Sep―11 What Are the Odds of Finding a COVID-19 Drug from a Lab Repurposing Screen? Aled Edwards
56 [GO] 2020―Aug―27 Impact of early pandemic stage mutations on molecular dynamics of SARS-CoV-2 Mpro Olivier Sheik Amamuddy, Gennady M. Verkhivker, Özlem Tastan Bishop
57 [GO] 2020―Aug―12 Systemic in Silico Screening in Drug Discovery for Coronavirus Disease (COVID-19) with an Online Interactive Web Server Chi Xu, Zunhui Ke, Chuandong Liu, Zhihao Wang, Denghui Liu, Lei Zhang, et al. (+12)
58 [GO] 2020―Jul―28 Computational Prediction of Mutational Effects on the SARS-CoV-2 Binding by Relative Free Energy Calculations Junjie Zou, Jian Yin, Lei Fang, Mingjun Yang, Tianyuan Wang, Weikun Wu, et al. (+2)
59 [GO] 2020―Jul―20 Structure-based virtual screening to discover potential lead molecules for the SARS-CoV-2 main protease Anuj Gahlawat, Navneet Kumar, Rajender kumar, Hardeep Sandhu, Inder Pal Singh, Saranjit Singh, et al. (+2)
60 [GO] 2020―Jul―17 SARS-CoV-2 Main Protease: A Molecular Dynamics Study Dimas Suarez, Natalia Diaz
61 [GO] 2020―Jul―16 Bioactivity Profile Similarities to Expand the Repertoire of COVID-19 Drugs Miquel Duran-Frigola, Martino Bertoni, Roi Blanco, Víctor Martínez, Eduardo Pauls, Víctor Alcalde, et al. (+12)
62 [GO] 2020―Jun―15 Fragment molecular orbital based interaction analyses on COVID-19 main protease - inhibitor N3 complex (PDB ID:6LU7) Ryo Hatada, Koji Okuwaki, Yuji Mochizuki, Yuma Handa, Kaori Fukuzawa, Yuto Komeiji, et al. (+2)
63 [GO] 2020―Jun―12 Decoding SARS-CoV-2 transmission, evolution and ramification on COVID-19 diagnosis, vaccine, and medicine Rui Wang, Yuta Hozumi, Changchuan Yin, Guowei Wei
64 [GO] 2020―Jun―12 Computational Determination of Potential Inhibitors of SARS-CoV-2 Main Protease Son Tung Ngo, Ngoc Quynh Anh Pham, Ly Thi Le, Duc-Hung Pham, Van V. Vu
65 [GO] 2020―Jun―02 Discovery of New Hydroxyethylamine Analogs Against 3CLpro Protein Target of SARS-CoV-2: Molecular Docking, Molecular Dynamics Simulation and Structure-Activity Relationship Studies Sumit Kumar, Prem Prakash Sharma, Uma Shankar, Dhruv Kumar, Sanjeev Kumar Joshi, Lindomar Pena, et al. (+5)
66 [GO] 2020―Apr―21 Fast Identification of Possible Drug Treatment of Coronavirus Disease -19 (COVID-19) Through Computational Drug Repurposing Study Junmei Wang
67 [GO] 2020―Apr―07 A Community Letter Regarding Sharing Bimolecular Simulation Data for COVID-19 Rommie E. Amaro, Adrian J. Mulholland
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67 Results       Page 1



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