A solid-phase combinatorial approach for indoloquinolizidine-peptides with high affinity at D1 and D2 dopamine receptors

Development and testing of a general amber force field

Junmei Wang, Romain M. Wolf, James W. Caldwell et al. · Journal of Computational Chemistry · 2004 · 19.6K citations

Natural Sciences, Biophysics, Chemistry +17

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

Berk Hess, Carsten Kutzner, David van der Spoel et al. · Journal of Chemical Theory and Computation · 2008 · 16K citations · Full text

Natural Sciences, Chemistry, High-performance Computing +17

Relationship between the inhibition constant (KI) and the concentration of inhibitor which causes 50 per cent inhibition (I50) of an enzymatic reaction

Yung-Chi Cheng, William H. Prusoff · Biochemical Pharmacology · 1973 · 12.9K citations

Life Sciences, Biochemistry, Chemical Kinetics +14

Comparison of multiple Amber force fields and development of improved protein backbone parameters

Viktor Horn̆ák, Robert Abel, Asim Okur et al. · Proteins Structure Function and Bioinformatics · 2006 · 7.1K citations · Full text

Natural Sciences, Biochemistry, Biophysics +17

Molecular dynamics simulations of a fluid bilayer of dipalmitoylphosphatidylcholine at full hydration, constant pressure, and constant temperature

Oliver Berger, Olle Edholm, Fritz Jähnig · Biophysical Journal · 1997 · 1.9K citations · Full text

Natural Sciences, Biochemistry, Biophysics +17