TY  - JOUR
AU  - Yang, Zongfan
AU  - Twidale, Rebecca 
AU  - Gervasoni, Silvia
AU  - Suardíaz Delrío, Reynier
AU  - Colenso, Charlotte 
AU  - Lang, Eric 
AU  - Spencer, James
AU  - Mulholland, Adrian 
PY  - 2021
DO  - 10.1021/acs.jcim.1c01109
SN  - 1549-9596
UR  - https://hdl.handle.net/20.500.14352/92416
T2  - Journal of Chemical Information and Modeling
AB  - Zinc metalloproteins are ubiquitous, with protein zinc centers of structural and functional importance, involved in interactions with ligands and substrates and often of pharmacological interest. Biomolecular simulations are increasingly prominent in...
LA  - eng
M2  - 5658
PB  - American Chemical Society
KW  - Complexation   Quantum theory
KW  - Computation theory
KW  - Density functional theory
KW  - Geometry
KW  - Ligands
KW  - Metals
KW  - Molecular dynamics
KW  - Molecules
KW  - Proteins
KW  - Sulfur
KW  - Zinc compounds
TI  - Multiscale Workflow for Modeling Ligand Complexes of Zinc Metalloproteins
TY  - journal article
VL  - 61
ER  -