Journal of chemical information and modeling
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
Inhaltsverzeichnis
- 2485
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FESetup: Automating Setup for Alchemical Free Energy SimulationsLoeffler, Hannes H. / Michel, Julien / Woods, Christopher et al. | 2015
- 2491
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LipidBuilder: A Framework To Build Realistic Models for Biological MembranesBovigny, Christophe / Tamò, Giorgio / Lemmin, Thomas et al. | 2015
- 2500
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Quantitative Structure–Property Relationship Modeling of Electronic Properties of Graphene Using Atomic Radial Distribution Function ScoresFernandez, Michael / Shi, Hongqing / Barnard, Amanda S. et al. | 2015
- 2507
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A Multi-Objective Genetic Algorithm for Outlier RemovalNahum, Oren E. / Yosipof, Abraham / Senderowitz, Hanoch et al. | 2015
- 2519
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Mining Discriminative Patterns from Graph Data with Multiple Labels and Its Application to Quantitative Structure–Activity Relationship (QSAR) ModelsShao, Zheng / Hirayama, Yuya / Yamanishi, Yoshihiro et al. | 2015
- 2528
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Allosteric Modulation of Alpha7 Nicotinic Receptors: Mechanistic Insight through Metadynamics and Essential DynamicsGrazioso, Giovanni / Sgrignani, Jacopo / Capelli, Romina et al. | 2015
- 2540
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Structure-Based Discovery of 1H‑Indazole-3-carboxamides as a Novel Structural Class of Human GSK‑3 InhibitorsOmbrato, Rosella / Cazzolla, Nicola / Mancini, Francesca et al. | 2015
- 2552
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Assessing the Protective Activity of a Recently Discovered Phenolic Compound against Oxidative Stress Using Computational ChemistryVilluendas-Rey, Yenny / Alvarez-Idaboy, Juan Raul / Galano, Annia et al. | 2015
- 2562
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Better Informed Distance Geometry: Using What We Know To Improve Conformation GenerationRiniker, Sereina / Landrum, Gregory A. et al. | 2015
- 2575
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Refined Dummy Atom Model of Mg2+ by Simple Parameter Screening Strategy with Revised Experimental Solvation Free EnergyJiang, Yang / Zhang, Haiyang / Feng, Wei et al. | 2015
- 2587
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Force-Field Induced Bias in the Structure of Aβ21–30: A Comparison of OPLS, AMBER, CHARMM, and GROMOS Force FieldsSmith, Micholas Dean / Rao, J. Srinivasa / Segelken, Elizabeth et al. | 2015
- 2596
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Potent Human Telomerase Inhibitors: Molecular Dynamic Simulations, Multiple Pharmacophore-Based Virtual Screening, and Biochemical AssaysShirgahi Talari, Faezeh / Bagherzadeh, Kowsar / Golestanian, Sahand et al. | 2015
- 2611
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Molecular Dynamics Simulations and Structural Analysis of Giardia duodenalis 14-3‑3 Protein–Protein InteractionsCau, Ylenia / Fiorillo, Annarita / Mori, Mattia et al. | 2015
- 2623
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Molecular Mechanism underlying PRMT1 Dimerization for SAM Binding and Methylase ActivityZhou, Ran / Xie, Yiqian / Hu, Hao et al. | 2015
- 2633
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Multiple Binding Poses in the Hydrophobic Cavity of Bee Odorant Binding Protein AmelOBP14Pechlaner, Maria / Oostenbrink, Chris et al. | 2015
- 2644
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Energetics, Thermodynamics, and Molecular Recognition of Piperine with DNAHaris, P. / Mary, Varughese / Haridas, M. et al. | 2015
- 2657
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Single-Point Mutation with a Rotamer Library Toolkit: Toward Protein EngineeringPottel, Joshua / Moitessier, Nicolas et al. | 2015
- 2672
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Comparative Molecular Dynamics Studies of Human DNA Polymerase ηUcisik, Melek N. / Hammes-Schiffer, Sharon et al. | 2015
- 2682
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Improved Chemical Structure–Activity Modeling Through Data AugmentationCortes-Ciriano, Isidro / Bender, Andreas et al. | 2015
- 2693
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Identification and Preliminary SAR Analysis of Novel Type‑I Inhibitors of TIE‑2 via Structure-Based Virtual Screening and Biological Evaluation in in vitro ModelsPan, Peichen / Tian, Sheng / Sun, Huiyong et al. | 2015
- 2705
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Large-Scale Prediction of Beneficial Drug Combinations Using Drug Efficacy and Target ProfilesIwata, Hiroaki / Sawada, Ryusuke / Mizutani, Sayaka et al. | 2015
- 2717
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Target-Based Drug Repositioning Using Large-Scale Chemical–Protein Interactome DataSawada, Ryusuke / Iwata, Hiroaki / Mizutani, Sayaka et al. | 2015
- 2731
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A New Method for Navigating Optimal Direction for Pulling Ligand from Binding Pocket: Application to Ranking Binding Affinity by Steered Molecular DynamicsVuong, Quan Van / Nguyen, Tin Trung / Li, Mai Suan et al. | 2015