Performing molecular dynamics simulations and computing hydration free energies on the B3LYP-D3 (BJ) potential energy surface with adaptive force matching: a …
D Zheng, F Wang - ACS Physical Chemistry Au, 2021 - ACS Publications
The potential energy surfaces at the B3LYP-D3 (BJ) level for eight solutes in dilute aqueous
solutions were mapped into simple pairwise additive force field expressions using the …
solutions were mapped into simple pairwise additive force field expressions using the …
Performing Molecular Dynamics Simulations and Computing Hydration Free Energies on the B3LYP-D3 (BJ) Potential Energy Surface with Adaptive Force Matching …
D Zheng, F Wang - ACS physical chemistry Au, 2021 - pubmed.ncbi.nlm.nih.gov
The potential energy surfaces at the B3LYP-D3 (BJ) level for eight solutes in dilute aqueous
solutions were mapped into simple pairwise additive force field expressions using the …
solutions were mapped into simple pairwise additive force field expressions using the …
[PDF][PDF] Performing Molecular Dynamics Simulations and Computing Hydration Free Energies on the B3LYP-D3 (BJ) Potential Energy Surface with Adaptive Force …
D Zheng, F Wang - researchgate.net
The potential energy surfaces at the B3LYP-D3 (BJ) level for eight solutes in dilute aqueous
solutions were mapped into simple pairwise additive force field expressions using the …
solutions were mapped into simple pairwise additive force field expressions using the …
[HTML][HTML] Performing Molecular Dynamics Simulations and Computing Hydration Free Energies on the B3LYP-D3 (BJ) Potential Energy Surface with Adaptive Force …
D Zheng, F Wang - ACS Physical Chemistry Au, 2021 - ncbi.nlm.nih.gov
The potential energy surfaces at the B3LYP-D3 (BJ) level for eight solutes in dilute aqueous
solutions were mapped into simple pairwise additive force field expressions using the …
solutions were mapped into simple pairwise additive force field expressions using the …
Performing Molecular Dynamics Simulations and Computing Hydration Free Energies on the B3LYP-D3 (BJ) Potential Energy Surface with Adaptive Force Matching …
D Zheng, F Wang - ACS Physical Chemistry Au, 2021 - europepmc.org
The potential energy surfaces at the B3LYP-D3 (BJ) level for eight solutes in dilute aqueous
solutions were mapped into simple pairwise additive force field expressions using the …
solutions were mapped into simple pairwise additive force field expressions using the …