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Application Filter: Molecular Simulation

Flare™ V12 released: Significant improvements to FEP calculations and structure-based methods
We are pleased to announce the release of Flare V12, which introduces a range of new capabilities and enhancements aimed at improving the efficiency,...
Computational drug discovery tools: An insight to the discovery process
Flare™ V11 released: Generative AI tools, constrained Protein-Protein Docking, detached calculations and many more enhanced features
We are excited to announce the latest release of Flare V11, which brings a range of new features and significant enhancements designed to make computational...
Molecular Dynamics
Study the conformational changes of proteins and assess the stability of protein-ligand complexes
Flare™ V9 released: Spark™ bioisostere replacement, Homology Modeling, ensemble MM/GBSA and more in the latest release of Cresset’s CADD solution
  Version 9 of Flare, Cresset’s CADD solution, brings new and enhanced scientific features and methods for all users. These include...
Protein Dynamics and Drug Discovery: elevate your project development with Principal Component Analysis
Overview In drug discovery, detailed knowledge of protein-ligand interactions are key to understand the recognition processes between the...
Synthesis, computational studies and evaluation of benzisoxazole tethered 1,2,4-triazoles as anticancer and antimicrobial agents
Journal of Molecular Structure | 2024 Deepika Dwarakanath, Ananda Kulal, Basappa Basappa, Zhang Xi, et al.; Synthesis, computational studies...
Molecular Dynamics in Flare™: The Importance of Ionic Strength when Modeling Charged Ligands
Including a salt concentration to match the experimental conditions of your binding assay to your Molecular Dynamics (MD) or Free Energy Perturbation...
Molecular Dynamics in Flare™: Simulating membrane proteins and monitoring stability
Introduction Molecular Dynamics (MD) in Flare demonstrates how your molecular system evolves in time. It permits the exploration of the configurational...
Network Analysis Guided Designing of Multi-Targeted Anti-Fungal Agents: Synthesis and Biological Evaluation
Journal of Molecular Structure | 2022 Manmeet Singh, Himanshu Verma, Priyanka Bhandu, Manoj Kumar, et al.; Network Analysis Guided Designing...
In silico anti-SARS-CoV-2 activities of five-membered heterocycle-substituted benzimidazoles
Journal of Molecular Structure | 2022 Prafullya Kumar Mudi, Rajani Kanta Mahato, Himanshu Verma, Subhra Jyoti Panda, et al.,In silico anti-SARS-CoV-2...
Drummondin E and Flinderole B are potential inhibitors of RNA-dependent RNA polymerase of SARS-CoV-2: an in silico study
Akhtar, N., Verma, H., Silkari, O., Upadhyay, A. K., Kaushik, V. & Amin-ul Mannan, M.; Drummondin E and Flinderole B are potential inhibitors...