Add to ORKGThe validity of the concept of the molecular electrostatic . potential and its applicability in rationalizing drug-receptor interactions are discussed on hand of examples covering the qualitative aspects. The computational methods are briefly reviewed with respect to economy and quality of results
In molecular systems, positive and negative charges are separated, making them ideal systems to exam...
AbstractA new experimental approach has been developed to study the distribution of local electrosta...
In this paper, we review our efforts to use quantum mechanical (QM) methods to improve free-energy e...
The validity of the concept of the molecular electrostatic . potential and its applicability in rati...
Hydrogen bonding is an important interaction, which controls solubility, partitioning and transport ...
The recognition of interaction between two molecules is analysed via the topography of their molecul...
Since the emergence of combinatorial chemistry and chemical libraries, great attention is being paid...
High-resolution X-ray diffraction and theoretical calculations allow a fine characterization of thes...
Molecular recognition is a key process in non-covalent interactions, which determines, among others,...
The cation-pi interaction is an important, general force for molecular recognition in biological rec...
Abstract. Molecular recognition is a key process in non-covalent interactions, which determines, amo...
ABSTRACT: Accurate and fast evaluation of electrostatic interactions in molecular systems is one of ...
Molecular recognition refers to the interaction between two or more molecules through complementary ...
In this work, we analyzed the influence of the charge model on the magnitudes of atomic charges and ...
It is proposed to use the average molecular electrostatic field, F, as a descriptor in quantitative ...
In molecular systems, positive and negative charges are separated, making them ideal systems to exam...
AbstractA new experimental approach has been developed to study the distribution of local electrosta...
In this paper, we review our efforts to use quantum mechanical (QM) methods to improve free-energy e...
The validity of the concept of the molecular electrostatic . potential and its applicability in rati...
Hydrogen bonding is an important interaction, which controls solubility, partitioning and transport ...
The recognition of interaction between two molecules is analysed via the topography of their molecul...
Since the emergence of combinatorial chemistry and chemical libraries, great attention is being paid...
High-resolution X-ray diffraction and theoretical calculations allow a fine characterization of thes...
Molecular recognition is a key process in non-covalent interactions, which determines, among others,...
The cation-pi interaction is an important, general force for molecular recognition in biological rec...
Abstract. Molecular recognition is a key process in non-covalent interactions, which determines, amo...
ABSTRACT: Accurate and fast evaluation of electrostatic interactions in molecular systems is one of ...
Molecular recognition refers to the interaction between two or more molecules through complementary ...
In this work, we analyzed the influence of the charge model on the magnitudes of atomic charges and ...
It is proposed to use the average molecular electrostatic field, F, as a descriptor in quantitative ...
In molecular systems, positive and negative charges are separated, making them ideal systems to exam...
AbstractA new experimental approach has been developed to study the distribution of local electrosta...
In this paper, we review our efforts to use quantum mechanical (QM) methods to improve free-energy e...