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This technology can accurately predict the interaction forces (such as hydrogen bonds and hydrophobic interactions) between small molecule compounds and the active pockets of target proteins, accurately obtain binding conformations and binding energy data, and provide direct guidance for subsequent structural optimization

doi: 10.1016/J.ENVINT.2022.107132 210

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Prevention of the first occurrence of neural-tube defects by periconceptional vitamin supplementation

Elsevier Science Publishers BV, Amsterdam, pp 309354