User profiles for Wolfgang Damm
 | Wolfgang DammVerified email at schrodinger.com Cited by 12961 |
OPLS3: a force field providing broad coverage of drug-like small molecules and proteins
The parametrization and validation of the OPLS3 force field for small molecules and proteins
are reported. Enhancements with respect to the previous version (OPLS2.1) include the …
are reported. Enhancements with respect to the previous version (OPLS2.1) include the …
OPLS4: Improving force field accuracy on challenging regimes of chemical space
We report on the development and validation of the OPLS4 force field. OPLS4 builds upon
our previous work with OPLS3e to improve model accuracy on challenging regimes of drug-…
our previous work with OPLS3e to improve model accuracy on challenging regimes of drug-…
Prediction of absolute solvation free energies using molecular dynamics free energy perturbation and the OPLS force field
The accurate prediction of protein−ligand binding free energies is a primary objective in
computer-aided drug design. The solvation free energy of a small molecule provides a surrogate …
computer-aided drug design. The solvation free energy of a small molecule provides a surrogate …
Integrated modeling program, applied chemical theory (IMPACT)
We provide an overview of the IMPACT molecular mechanics program with an emphasis on
recent developments and a description of its current functionality. With respect to core …
recent developments and a description of its current functionality. With respect to core …
Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field
Designing tight-binding ligands is a primary objective of small-molecule drug discovery. Over
the past few decades, free-energy calculations have benefited from improved force fields …
the past few decades, free-energy calculations have benefited from improved force fields …
OPLS all‐atom force field for carbohydrates
The OPLS all‐atom (AA) force field for organic and biomolecular systems has been expanded
to include carbohydrates. Starting with reported nonbonded parameters of alcohols, ethers…
to include carbohydrates. Starting with reported nonbonded parameters of alcohols, ethers…
Polarizable force fields
TA Halgren, W Damm - Current opinion in structural biology, 2001 - Elsevier
Standard force fields used in biomolecular computing describe electrostatic interactions in
terms of fixed, usually atom-centered, charges. Real physical systems, however, polarize …
terms of fixed, usually atom-centered, charges. Real physical systems, however, polarize …
OPLS3e: Extending force field coverage for drug-like small molecules
Building upon the OPLS3 force field we report on an enhanced model, OPLS3e, that further
extends its coverage of medicinally relevant chemical space by addressing limitations in …
extends its coverage of medicinally relevant chemical space by addressing limitations in …
Improving the prediction of absolute solvation free energies using the next generation OPLS force field
Explicit solvent molecular dynamics free energy perturbation simulations were performed to
predict absolute solvation free energies of 239 diverse small molecules. We use OPLS2.0, …
predict absolute solvation free energies of 239 diverse small molecules. We use OPLS2.0, …
An improved OPLS–AA force field for carbohydrates
D Kony, W Damm, S Stoll… - Journal of …, 2002 - Wiley Online Library
This work describes an improved version of the original OPLS–all atom (OPLS–AA) force
field for carbohydrates (Damm et al., J Comp Chem 1997, 18, 1955). The improvement is …
field for carbohydrates (Damm et al., J Comp Chem 1997, 18, 1955). The improvement is …