Speaker:

Sudharsan Pandiyan, Principal Scientist II, Schrödinger

Abstract:

The demand for innovative drug delivery methods has driven researchers to explore the intricate structure-property relationships within pharmaceutical formulations. Quantum Mechanical (QM) and Molecular Dynamics (MD) simulations are powerful tools for understanding these formulations at a molecular level. Key areas of interest in pharmaceutical sciences include chemical stability, reactivity, molecular degradation, impurity profiling, excipient selection, and polymorph prediction. A thorough understanding of the Active Pharmaceutical Ingredient (API) is essential before embarking on the formulation development process. The Schrödinger Materials Science Suite (MS-Suite) offers comprehensive computational workflows to predict spectra (IR, Raman, NMR, UV-Visible, XRD) and assess the API’s behavior under varying pH conditions, including its degradation pathways and chemical reactivity. Recent advancements in GPU technology have significantly accelerated MD simulations, enabling previously unattainable time scales. This dramatic speedup, combined with predictive accuracy, is poised to revolutionize the use of MD simulations in pharmaceutical formulation development. MD-based workflows can help us address critical formulation design questions on physical stability of formulations, phase transitions, miscibility, solubility and diffusion of API through membranes, morphology, excipient compatibility, encapsulation, and coating selections. This presentation will highlight several successful case studies that demonstrate these capabilities from a molecular perspective.