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JOURNAL OF CHEMICAL INFORMATION AND MODELING
Rivista
Codice:
E189453
ISSN:
1549-9596
Dati Generali
Dati Generali
Pubblicazioni (40)
Pulisci
Ordina Pubblicazioni:
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A New Approach for Drug Target and Bioactivity Prediction: The Multifingerprint Similarity Search Algorithm (MuSSeL)
Articolo
A perspective on the Slow Vacuolar (SV) channel in vacuoles from higher plant cells.
Articolo
Bovine Serum Amine Oxidase and Polyamine Analogues: Chemical Synthesis and Biological Evaluation Integrated with Molecular Docking and 3-D QSAR Studies
Articolo
Classification Model for the Second Extracellular Loop of Class A GPCRs
Articolo
Computational Comparison of Imidazoline Association with the I2 Binding Site in Human Monoamine Oxidases (vol 54, pg 1200, 2014)
Articolo
Computational approaches elucidate the allosteric mechanism of human aromatase inhibition: A novel possible route to small-molecule regulation of cyp450s activities?
Articolo
De Novo Drug Design of Targeted Chemical Libraries Based on Artificial Intelligence and Pair-Based Multiobjective Optimization
Articolo
DeLA-Drug: A Deep Learning Algorithm for Automated Design of Druglike Analogues
Articolo
Dynamic structure of NGF and proNGF complexed with p75NTR: Pro-peptide effect
Articolo
Energetic and Dynamic Aspects of the Affinity Maturation Process: Characterizing Improved Variants from the Bevacizumab Antibody with Molecular Simulations
Articolo
GENERA: A Combined Genetic/Deep-Learning Algorithm for Multiobjective Target-Oriented De Novo Design
Articolo
Harmonization of QSAR Best Practices and Molecular Docking Provides an Efficient Virtual Screening Tool for Discovering New G-Quadruplex Ligands
Articolo
High-throughput all-atom molecular dynamics simulations using distributed computing
Articolo
Homology Model-Based Virtual Screening for the Identification of Human Helicase DDX3 Inhibitors
Articolo
Identification and Modeling of a GT-A Fold in the ?-Dystroglycan Glycosylating Enzyme LARGE1
Articolo
Impact of Mutations on NPAC Structural Dynamics: Mechanistic Insights from MD Simulations
Articolo
Influence of the Membrane Lipophilic Environment on the Structure and on the Substrate Access/Egress Routes of the Human Aromatase Enzyme. A Computational Study
Articolo
Integrating Protein Interaction Surface Prediction with a Fragment-Based Drug Design: Automatic Design of New Leads with Fragments on Energy Surfaces
Articolo
Interactions between Proteins and the Membrane Surface in Multiscale Modeling of Organic Fouling
Articolo
Intercalation Ability of Novel Monofunctional Platinum Anticancer Drugs: A Key Step in Their Biological Action
Articolo
Interconnecting Flexibility, Structural Communication, and Function in RhoGEF Oncoproteins
Articolo
Modules Identification in Protein Structures: The Topological and Geometrical Solutions
Articolo
Molecular Dynamics Simulations and Structural Analysis of Giardia duodenalis 14-3-3 Protein-Protein Interactions
Articolo
PlayMolecule ProteinPrepare: A Web Application for Protein Preparation for Molecular Dynamics Simulations
Articolo
Predictive Structure-Based Toxicology Approaches To Assess the Androgenic Potential of Chemicals
Articolo
Proteins as Sponges: A Statistical Journey along Protein Structure Organization Principles
Articolo
Quantitative Polypharmacology Profiling Based on a Multifingerprint Similarity Predictive Approach
Articolo
Quantum Chemical and Molecular Dynamics Studies of MUC1 Calix[4,8]arene Scaffold Based Anticancer Vaccine Candidates
Articolo
Role of Water in the Puzzling Mechanism of the Final Aromatization Step Promoted by the Human Aromatase Enzyme. Insights from QM/MM MD Simulations
Articolo
SAGE: A Fast Computational Tool for Linear Epitope Grafting onto a Foreign Protein Scaffold
Articolo
SARS-CoV-2 Spike Protein Mutations and Escape from Antibodies: A Computational Model of Epitope Loss in Variants of Concern
Articolo
Staphylococcus aureus bi-component g-hemolysins, HlgA, HlgB and HlgC can form mixed pores containing all components.
Articolo
Structural Role of Uracil DNA Glycosylase for the Recognition of Uracil in DNA Duplexes. Clues from Atomistic Simulations
Articolo
Structural Stability and Flexibility Direct the Selection of Activating Mutations in Epidermal Growth Factor Receptor Kinase
Articolo
Structure-Based Prediction of hERG-Related Cardiotoxicity: A Benchmark Study
Articolo
Structure-based pharmacophore identification of new chemical scaffolds as non-nucleoside reverse transcriptase inhibitors.
Articolo
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19
Articolo
Theoretical Prediction of the Abraham Hydrogen Bond Acidity and Basicity Factors from a Reaction Field Method
Articolo
Unconventional Plasticity of HIV-1 Reverse Transcriptase: How Inhibitors Could Open a Connection "Gate" between Allosteric and Catalytic Sites
Articolo
Unraveling Energy and Dynamics Determinants to Interpret Protein Functional Plasticity: The Limonene-1,2-epoxide-hydrolase Case Study
Articolo
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