Structure‐energy‐based predictions and network modelling of RAS opathy and cancer missense mutations
C Kiel, L Serrano - Molecular systems biology, 2014 - embopress.org
… with high destabilisation energies are predicted to affect protein activation or inhibition by
affecting autoinhibitory domain‐domain or domain‐protein segment interactions, or through a …
affecting autoinhibitory domain‐domain or domain‐protein segment interactions, or through a …
Prediction of functionally important residues based solely on the computed energetics of protein structure
AH Elcock - Journal of molecular biology, 2001 - Elsevier
… the change in electrostatic free energy ΔG elec , that results … state it is assumed not to interact
with other side-chains) into … the basis of their potential for hydrogen bonding interactions. …
with other side-chains) into … the basis of their potential for hydrogen bonding interactions. …
Self-interaction correction to density-functional approximations for many-electron systems
… In addition, the long range of the Coulomb interaction producesunrealistic features in the
HF energy eigenvalues, … energy predicted by many-body theory, i.e., the density-gradient …
HF energy eigenvalues, … energy predicted by many-body theory, i.e., the density-gradient …
Symmetry‐adapted perturbation theory of intermolecular forces
K Szalewicz - Wiley interdisciplinary reviews: computational …, 2012 - Wiley Online Library
… It is currently the only approach which can be applied to dimers containing about 100 atoms
and predict interaction energies to within a few percent of their exact values for virtually all …
and predict interaction energies to within a few percent of their exact values for virtually all …
The nature of. pi.-. pi. interactions
CA Hunter, JKM Sanders - Journal of the American Chemical …, 1990 - ACS Publications
… shows the energy we predict for the kekulene stacking interaction as … The model predicts the
geometry of such stacking interactions with … interaction which dominates the geometry of the …
geometry of such stacking interactions with … interaction which dominates the geometry of the …
The prediction of energies and geometries of hydrogen bonded DNA base-pairs via a topological electrostatic potential
L Joubert, PLA Popelier - Physical Chemistry Chemical Physics, 2002 - pubs.rsc.org
… the correct ranking in intermolecular interaction energy (6.5 [thin space (1/6-em)] ± [thin
space (1/6-em)] 6.5 kJ mol −1 ). Subsequently we compare the interaction energy profiles of the …
space (1/6-em)] 6.5 kJ mol −1 ). Subsequently we compare the interaction energy profiles of the …
[HTML][HTML] Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew–Zunger and …
… local-scaling self-interaction correction 45 (LSIC) method for the prediction of dipoles and …
factor based on the local character of the charge density to scale down the energy densities of …
factor based on the local character of the charge density to scale down the energy densities of …
A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures
… cluster theory and configuration interaction (CI) techniques … predicting the heat of formation
reliably, we can use the calculated heats of formation to predict chemical reaction energies …
reliably, we can use the calculated heats of formation to predict chemical reaction energies …
Gaussian‐1 theory: A general procedure for prediction of molecular energies
JA Pople, M Head‐Gordon, DJ Fox… - The Journal of …, 1989 - pubs.aip.org
… The best estimates that we can get of the omitted correlation energies are from the
configuration interaction study of Sasaki and Yoshimine. These authors evaluated total correlation …
configuration interaction study of Sasaki and Yoshimine. These authors evaluated total correlation …
A systems approach to measuring the binding energy landscapes of transcription factors
… basis of mechanical trapping of molecular interactions. With this platform we characterized
DNA binding energy … information on higher-order interactions, the predicted affinities reflect an …
DNA binding energy … information on higher-order interactions, the predicted affinities reflect an …