BIOVIA Pipeline Pilot 2026 v26.1

BIOVIA Discovery Studio is the original version of BIOVIA for predictive sciences and modeling and simulation in life sciences. BIOVIA Discovery Studio includes the highly efficient molecular mechanics simulation program CHARMm. With more than 30 years of rigorous academic research, CHARMm has been developed with a primary focus on studying proteins, peptides, small molecule ligands, nucleic acids, lipids and carbohydrates. For studies based on quantum mechanics, this software includes the DMol3 program. DMol3 is a DFT program with a long track record of successful commercial applications. Using its unique approach to solving the quantum mechanical equations, DMol3 is one of the fastest methods available for performing calculations, an advantage that is especially evident for larger systems, which have more than 500 atoms.

Facilities and features of BIOVIA Discovery Studio collection:

• Molecular mechanics (MM) calculations using CHARMm c41b1
• Support for a wide variety of force fields, including CGenFF, charmm36, charmm27, charmm22, CHARMm, CHARMm-polarH, CFF, MMFF and more
• Full support for CHARMM partition mechanism and support for custom invalid definition
• Perform fast and accurate ionization of protein and residue pKs using the born CHARMm (GB) solvent model
• A rapid drinking water solvent method with optional counterions suitable for very large molecular systems
• Perform either explicit solvent or solvent-based molecular mechanics (MM) minimization based on GB
• Perform an explicit solvent or solvent-based molecular dynamics simulation
• Add an implicit membrane to the protein structure to be able to formulate simulation models based on the force field
• Use CDOCKER, a CHARMm-based docking engine to perform flexible ligand-based docking and docking refinement.