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2022-05-25
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Insights into Thiol–Aromatic Interactions: A Stereoelectronic Basis for S–H/π Interactions
Thiols can engage favorably with aromatic rings in S–H/π interactions, within abiological systems and within proteins. However, the underlying bases for S–H/π interactions are not well understood. The
acs.figshare.com2023-05-31 更新150
Host-guest hydrogen bonding in high-pressure clathrates
Clathrate hydrates are crystalline compounds consisting of hydrogen-bonded water molecules configured into cages enclosing guest molecules that are typically non-polar. Studies...
B2FIND20
Donchev et al. DES15K
Core dataset, containing interaction energies calculated using CCSD(T), MP2, HF, and SAPT0, as well as dimer geometries.
Figshare2021-01-29 更新20
Yu_et_al_2023_molecular_dynamics_simulation_data
The molecular dynamics simulation data set accompanying Yu et al, 2023, containing (i) representative coordinates and measurements described therein, (ii) selected simulation trajectories, and (iii) L
NIAID Data Ecosystem100
Charge Density ( ρ b ) and Its Laplacian ( ∇ 2 ρ b ) at BCPs between Substrate and Main Residues at B3LYP/6-31+G (d,p) Level of Theory (a.u.).
Charge Density (ρb) and Its Laplacian (∇2ρb) at BCPs between Substrate and Main Residues at B3LYP/6-31+G (d,p) Level of Theory (a.u.).
NIAID Data Ecosystem20
