期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 24, 期 20, 页码 12281-12292出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d2cp00056c
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资金
- Swedish King
- Foundation of the Royal Swedish Academy of Sciences
- Ministry of Science, Research, and Technology of Iran
- Swedish Research Council
Free-energy calculations are crucial for studying biomolecular interactions. The use of a Charge Switching model in this study significantly improves agreement between computational and experimental results, highlighting the importance of considering electronic polarization in free-energy calculations.
Free-energy calculations are crucial for investigating biomolecular interactions. However, in theoretical studies, the neglect of electronic polarization can reduce predictive capabilities, specifically for free-energy calculations. To effectively mimick polarization, we explore a Charge Switching (CS) model, aiming to narrow the gap between computational and experimental results. The model requires quantum-level partial charge calculations of the molecule in different environments, combined with atomistic MD simulations. Studying three different anti-cancer drug molecules with three different phospholipid membranes, we show that the method significantly improves agreement with available experimental data. In contrast, using conventional fixed charge atomistic methods, qualitative discrepancies with experiments are observed, and we show that neglecting polarization may lead to an unphysical free energy sign inversion. While the CS method is here applied to anti-cancer drug-membrane translocation, it could be used more generally to study processes considering solvent effects.
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