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(2023, January) Journal of Chemical Information and Modeling Vol. 63 (2) American Chemical Society (ACS)

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Reference TypeJournal (issue)
JournalJournal of Chemical Information and ModelingISSN1549-9596
Year2023 (January)Volume63
Issue<   2   >
PublisherAmerican Chemical Society (ACS)
Mindat Ref. ID15679531Long-form Identifiermindat:1:5:15679531:1
GUID0
Full Reference(2023, January) Journal of Chemical Information and Modeling Vol. 63 (2) American Chemical Society (ACS)
Plain Text(2023, January) Journal of Chemical Information and Modeling Vol. 63 (2) American Chemical Society (ACS)
In(2023) Journal of Chemical Information and Modeling Vol. 63. American Chemical Society (ACS)

Contains

(2023) Issue Editorial Masthead. Journal of Chemical Information and Modeling, 63 (2) doi:10.1021/civ063i002_1650361
(2023) Issue Publication Information. Journal of Chemical Information and Modeling, 63 (2) doi:10.1021/civ063i002_1650335
Barreto Gomes, Diego E., Galentino, Katia, Sisquellas, Marion, Monari, Luca, Bouysset, Cédric, Cecchini, Marco (2023) ChemFlow─From 2D Chemical Libraries to Protein–Ligand Binding Free Energies. Journal of Chemical Information and Modeling, 63 (2) 407-411 doi:10.1021/acs.jcim.2c00919
Kříž, Kristian, Schmidt, Lisa, Andersson, Alfred T., Walz, Marie-Madeleine, van der Spoel, David (2023) An Imbalance in the Force: The Need for Standardized Benchmarks for Molecular Simulation. Journal of Chemical Information and Modeling, 63 (2) 412-431 doi:10.1021/acs.jcim.2c01127
Aljarf, Raghad, Tang, Simon, Pires, Douglas E. V., Ascher, David B. (2023) embryoTox: Using Graph-Based Signatures to Predict the Teratogenicity of Small Molecules. Journal of Chemical Information and Modeling, 63 (2) 432-441 doi:10.1021/acs.jcim.2c00824
Stoyanova, Raya, Katzberger, Paul Maximilian, Komissarov, Leonid, Khadhraoui, Aous, Sach-Peltason, Lisa, Groebke Zbinden, Katrin, Schindler, Torsten, Manevski, Nenad (2023) Computational Predictions of Nonclinical Pharmacokinetics at the Drug Design Stage. Journal of Chemical Information and Modeling, 63 (2) 442-458 doi:10.1021/acs.jcim.2c01134
Roncaglia, Cesare, Ferrando, Riccardo (2023) Machine Learning Assisted Clustering of Nanoparticle Structures. Journal of Chemical Information and Modeling, 63 (2) 459-473 doi:10.1021/acs.jcim.2c01203
Azuma, Iori, Mizuno, Tadahaya, Kusuhara, Hiroyuki (2023) NRBdMF: A Recommendation Algorithm for Predicting Drug Effects Considering Directionality. Journal of Chemical Information and Modeling, 63 (2) 474-483 doi:10.1021/acs.jcim.2c01210
Buehler, Ye, Reymond, Jean-Louis (2023) Molecular Framework Analysis of the Generated Database GDB-13s. Journal of Chemical Information and Modeling, 63 (2) 484-492 doi:10.1021/acs.jcim.2c01107
Ai, Yangcheng, Yang, Zichao, Yang, Zilong, Wan, Shanhe, Huang, Chunhui, Huang, Chuan, Li, Mingxia, Li, Zhonghuang, Zhang, Jiajie, Zhang, Tingting (2023) Discovery and Computational Studies of Potent Covalent Kinase Inhibitors with α-Substituent Electrophiles Targeting Cysteine. Journal of Chemical Information and Modeling, 63 (2) 493-506 doi:10.1021/acs.jcim.2c00458
Cuesta, Sebastián A., Moreno, Martín, López, Romina A., Mora, José R., Paz, José Luis, Márquez, Edgar A. (2023) ElectroPredictor: An Application to Predict Mayr’s Electrophilicity E through Implementation of an Ensemble Model Based on Machine Learning Algorithms. Journal of Chemical Information and Modeling, 63 (2) 507-521 doi:10.1021/acs.jcim.2c01367
Juarez, Reecan J., Jiang, Yaoyukun, Tremblay, Matthew, Shao, Qianzhen, Link, A. James, Yang, Zhongyue J. (2023) LassoHTP: A High-Throughput Computational Tool for Lasso Peptide Structure Construction and Modeling. Journal of Chemical Information and Modeling, 63 (2) 522-530 doi:10.1021/acs.jcim.2c00945
Mollica, Luca, Giachin, Gabriele (2023) Recognition Mechanisms between a Nanobody and Disordered Epitopes of the Human Prion Protein: An Integrative Molecular Dynamics Study. Journal of Chemical Information and Modeling, 63 (2) 531-545 doi:10.1021/acs.jcim.2c01062
Zlobin, Alexander, Belyaeva, Julia, Golovin, Andrey (2023) Challenges in Protein QM/MM Simulations with Intra-Backbone Link Atoms. Journal of Chemical Information and Modeling, 63 (2) 546-560 doi:10.1021/acs.jcim.2c01071
Li, Yishui, Liu, Runduo, Liu, Jie, Luo, Haibin, Wu, Chengkun, Li, Zhe (2023) An Open Source Graph-Based Weighted Cycle Closure Method for Relative Binding Free Energy Calculations. Journal of Chemical Information and Modeling, 63 (2) 561-570 doi:10.1021/acs.jcim.2c01076
Dube, Namita, Khan, Sabab Hasan, Sasse, Riley, Okafor, C. Denise (2023) Identification of an Evolutionarily Conserved Allosteric Network in Steroid Receptors. Journal of Chemical Information and Modeling, 63 (2) 571-582 doi:10.1021/acs.jcim.2c01096
Gusev, Filipp, Gutkin, Evgeny, Kurnikova, Maria G., Isayev, Olexandr (2023) Active Learning Guided Drug Design Lead Optimization Based on Relative Binding Free Energy Modeling. Journal of Chemical Information and Modeling, 63 (2) 583-594 doi:10.1021/acs.jcim.2c01052
Pedron, Federico N., Messias, Andresa, Zeida, Ari, Roitberg, Adrián E., Estrin, Darío A. (2023) Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field. Journal of Chemical Information and Modeling, 63 (2) 595-604 doi:10.1021/acs.jcim.2c01104
Hong, Xiaokun, Song, Kaiyuan, Rahman, Mueed Ur, Wei, Ting, Zhang, Yan, Da, Lin-Tai, Chen, Hai-Feng (2023) Phosphorylation Regulation Mechanism of β2 Integrin for the Binding of Filamin Revealed by Markov State Model. Journal of Chemical Information and Modeling, 63 (2) 605-618 doi:10.1021/acs.jcim.2c01177
Gao, Jie, Zhang, Yaoliang, Yu, Lin, Li, Yuejuan, Liao, Shumin, Wang, Jian, Guan, Lijie (2023) Identification of Enolase 1 as a Potential Target for Magnaporthe oryzae: Integrated Proteomic and Molecular Dynamics Simulation. Journal of Chemical Information and Modeling, 63 (2) 619-632 doi:10.1021/acs.jcim.2c01265
Vergara, Natasha Gupta, Gatchel, Megan, Abrams, Cameron F. (2023) Entropic Overcompensation of the N501Y Mutation on SARS-CoV-2 S Binding to ACE2. Journal of Chemical Information and Modeling, 63 (2) 633-642 doi:10.1021/acs.jcim.2c01246
Zuo, Ke, Capelli, Riccardo, Rossetti, Giulia, Nechushtai, Rachel, Carloni, Paolo (2023) Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET. Journal of Chemical Information and Modeling, 63 (2) 643-654 doi:10.1021/acs.jcim.2c01280
Ali, Zakir, Goyal, Ambika, Jhunjhunwala, Ayush, Mitra, Abhijit, Trant, John F., Sharma, Purshotam (2023) Structural and Energetic Features of Base–Base Stacking Contacts in RNA. Journal of Chemical Information and Modeling, 63 (2) 655-669 doi:10.1021/acs.jcim.2c01116
Pradhan, Rojalin, Panigrahi, Sibarama, Sahu, Prabhat K. (2023) Conformational Search for the Building Block of Proteins Based on the Gradient Gravitational Search Algorithm (ConfGGS) Using Force Fields: CHARMM, AMBER, and OPLS-AA. Journal of Chemical Information and Modeling, 63 (2) 670-690 doi:10.1021/acs.jcim.2c01398

See Also

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(2023, January) Journal of Chemical Information and Modeling Vol. 63 (1) American Chemical Society (ACS)
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(2023, February) Journal of Chemical Information and Modeling Vol. 63 (3) American Chemical Society (ACS)
(2023, November) Journal of Chemical Information and Modeling Vol. 63 (22) American Chemical Society (ACS)
(2023, September) Journal of Chemical Information and Modeling Vol. 63 (18) American Chemical Society (ACS)
(2023, October) Journal of Chemical Information and Modeling Vol. 63 (20) American Chemical Society (ACS)
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(2023, August) Journal of Chemical Information and Modeling Vol. 63 (16) American Chemical Society (ACS)
(2023, July) Journal of Chemical Information and Modeling Vol. 63 (14) American Chemical Society (ACS)
(2023, July) Journal of Chemical Information and Modeling Vol. 63 (13) American Chemical Society (ACS)
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