• Publications
  • Influence
Semianalytical treatment of solvation for molecular mechanics and dynamics
sorption results9 revealed that the iron surface was mostly covered by promoter oxides of AI, Ca, and K. Postreaction XPS results also revealed a C( Is) XPS peak of weak to moderate intensityExpand
  • 2,761
  • 70
  • PDF
Macromodel—an integrated software system for modeling organic and bioorganic molecules using molecular mechanics
An integrated molecular modeling system for designing and studying organic and bioorganic molecules and their molecular complexes using molecular mechanics is described. The graphically controlled,Expand
  • 2,661
  • 36
The GB/SA Continuum Model for Solvation. A Fast Analytical Method for the Calculation of Approximate Born Radii
Atomic Born radii (α) are used in the generalized Born (GB) equation to calculate approximations to the electrical polarization component (Gpol) of solvation free energy. We present here a simpleExpand
  • 780
  • 19
Rapid chromatographic technique for preparative separations with moderate resolution
(11) Potassium ferricyanide has previously been used to convert w'c-1,2-dicarboxylate groups to double bonds. See, for example, L. F. Fieser and M. J. Haddadln, J. Am. Chem. Soc., 86, 2392 (1964).Expand
  • 3,362
  • 15
  • PDF
An internal-coordinate Monte Carlo method for searching conformational space
An internal coordinate, random-search method for finding the low-energy conformations of organic molecules is described. The search is biased toward the low-energy regions of conformational space byExpand
  • 925
  • 11
A rapid approximation to the solvent accessible surface areas of atoms
TLDR
An analytical expression for approximate atomic and molecular van der Waals and solvent accessible surface areas is described. Expand
  • 248
  • 8
A rapidly convergent simulation method: Mixed Monte Carlo/stochastic dynamics
TLDR
We introduce a hybrid simulation method termed MC‐SD which mixes Monte Carlo (MC) and stochastic dynamics (SD). Expand
  • 123
  • 4
Complex synthetic chemical libraries indexed with molecular tags.
Combinatorial methods of chemical synthesis allow the creation of molecular libraries having immense diversity. The utility of such libraries is dependent upon identifying the structures of theExpand
  • 335
  • 3
  • PDF