Abstract CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and
widely used molecular simulation program. It has been developed over the last three …

Enzymes control chemical reactions that are key to life processes, and allow them to take
place on the time scale needed for synchronization between the relevant reaction cycles. In …

Enzymes play a key role in almost all biological processes, accelerating a variety of
metabolic reactions as well as controlling energy transduction, the transcription, and …

Understanding enzyme mechanisms is essential for unraveling the complex molecular
machinery of life. In this review, we survey the field of computational enzymology …

Thirty years after the seminal contribution by Warshel and Levitt, we review the state of the
art of combined quantum-mechanics/molecular-mechanics (QM/MM) methods, with a focus …

Most enzymatic reactions have very large and remarkably similar apparent second-order
rate constants, kcat/KM, at mean values of about 107 M-1 s-1 with kcat in the range of 10 …

Combined quantum mechanics/molecular mechanics (QM/MM) methods provide an
accurate and efficient energetic description of complex chemical and biological systems …

Although many aspects of enzyme catalysis have been constructively analyzed, 1-52 there
are still many aspects that are imperfectly understood. Of particular interest in this regard are …

Enzymes play fundamental roles in almost all life processes. They accelerate a great variety
of metabolic reactions and they control signaling, energy transduction, and transcription and …

Functionally relevant slow conformational motions of proteins are, at present, in most cases
inaccessible to molecular dynamics (MD) simulations. The main reason is that the major part …