Shuhua Ma

A Combined QM/MM Approach to Protein−Ligand Interactions:  Polarization Effects of the HIV-1 Protease on Selected High Affinity Inhibitors

Christian Hensen, Johannes C. Hermann, Kwangho Nam et al. · Journal of Medicinal Chemistry · 2004 · 119 citations

Small Temperature Dependence of the Kinetic Isotope Effect for the Hydride Transfer Reaction Catalyzed by <i>Escherichia</i> <i>c</i><i>oli</i> Dihydrofolate Reductase

Jingzhi Pu, Shuhua Ma, Jiali Gao et al. · The Journal of Physical Chemistry B · 2005 · 115 citations

Molecular Dynamics Simulations of the Catalytic Pathway of a Cysteine Protease:  A Combined QM/MM Study of Human Cathepsin K

Shuhua Ma, Lakshmi S. Devi-Kesavan, Jiali Gao · Journal of the American Chemical Society · 2007 · 94 citations · Full text

Free Energy, Bioorganic Chemistry, Protein Assembly +18

Titanocene(II)-Catalyzed Hydroboration of Carbonyl Compounds

Abdulafeez A. Oluyadi, Shuhua Ma, Clare N. Muhoro · Organometallics · 2012 · 88 citations

Carbonyl Compounds, Chemical Engineering, Engineering +10

Connecting Protein Conformational Dynamics with Catalytic Function As Illustrated in Dihydrofolate Reductase

Yao Fan, Alessandro Cembran, Shuhua Ma et al. · Biochemistry · 2013 · 78 citations

Catalytic Function, Aldo-keto Reductase, Wild-type Dhfr +14