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Publications in Spectroscopy

Adaptive GPU-accelerated Force Calculation for Interactive Rigid Molecular Docking Using Haptics

Journal of Molecular Graphics and Modelling
Computer GraphicsTheoretical ChemistryMaterials ChemistryComputer-Aided DesignSpectroscopyPhysical
2015English

Reaching New Levels of Realism in Modeling Biological Macromolecules in Cellular Environments

Journal of Molecular Graphics and Modelling
Computer GraphicsTheoretical ChemistryMaterials ChemistryComputer-Aided DesignSpectroscopyPhysical
2013English

Modeling Iron-Catecholates Binding to NGAL Protein

Journal of Molecular Graphics and Modelling
Computer GraphicsTheoretical ChemistryMaterials ChemistryComputer-Aided DesignSpectroscopyPhysical
2013English

Identification of Estrogen Receptor Α Ligands With Virtual Screening Techniques

Journal of Molecular Graphics and Modelling
Computer GraphicsTheoretical ChemistryMaterials ChemistryComputer-Aided DesignSpectroscopyPhysical
2016English

Teach–Discover–Treat (TDT): Collaborative Computational Drug Discovery for Neglected Diseases

Journal of Molecular Graphics and Modelling
Computer GraphicsTheoretical ChemistryMaterials ChemistryComputer-Aided DesignSpectroscopyPhysical
2012English

New Insights Into the Stereochemical Requirements of the Bradykinin B1 Receptor Antagonists Binding

Journal of Molecular Graphics and Modelling
Computer GraphicsTheoretical ChemistryMaterials ChemistryComputer-Aided DesignSpectroscopyPhysical
2016English

Development of Efficient Docking Strategies and Structure-Activity Relationship Study of the C-Met Type II Inhibitors

Journal of Molecular Graphics and Modelling
Computer GraphicsTheoretical ChemistryMaterials ChemistryComputer-Aided DesignSpectroscopyPhysical
2017English

Improving the Description of Salt Bridge Strength and Geometry in a Generalized Born Model

Journal of Molecular Graphics and Modelling
Computer GraphicsTheoretical ChemistryMaterials ChemistryComputer-Aided DesignSpectroscopyPhysical
2011English

Refinement of the Gonadotropin Releasing Hormone Receptor I Homology Model by Applying Molecular Dynamics

Journal of Molecular Graphics and Modelling
Computer GraphicsTheoretical ChemistryMaterials ChemistryComputer-Aided DesignSpectroscopyPhysical
2019English

In Silico Design of Knowledge-Based Plasmodium Falciparum Epitope Ensemble Vaccines

Journal of Molecular Graphics and Modelling
Computer GraphicsTheoretical ChemistryMaterials ChemistryComputer-Aided DesignSpectroscopyPhysical
2017English

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