William Graham Richards

William Graham Richards's AcademicInfluence.com Rankings

Chemistry

#4105

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#5166

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Physical Chemistry

#608

World Rank

#661

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Chemistry

William Graham Richards's Degrees

Bachelors Chemistry University of Oxford

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William Graham Richards's Published Works

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Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Molecular similarity based on electrostatic potential and electric field (1987) (269)
Ultrafast shape recognition to search compound databases for similar molecular shapes (2007) (266)
Structure-activity relationships from molecular similarity matrices. (1993) (162)
An Introduction to Statistical Thermodynamics (1995) (152)
Utilization of Gaussian functions for the rapid evaluation of molecular similarity (1992) (146)
Application of neural networks: quantitative structure-activity relationships of the derivatives of 2,4-diamino-5-(substituted-benzyl)pyrimidines as DHFR inhibitors. (1992) (137)
Atomic charges for variable molecular conformations (1992) (131)
Semiempirical AM1 electrostatic potentials and AM1 electrostatic potential derived charges: A comparison with ab initio values (1989) (130)
Self-organizing molecular field analysis: a tool for structure-activity studies. (1999) (130)
The application of molecular similarity calculations (1990) (110)
Insights into Chorismate Mutase Catalysis from a Combined QM/MM Simulation of the Enzyme Reaction (1995) (110)
Rapid evaluation of shape similarity using Gaussian functions (1993) (105)
Behavior of cholesterol and its effect on head group and chain conformations in lipid bilayers: a molecular dynamics study. (1995) (104)
The use of Koopmans' Theorem in the interpretation of photoelectron spectra☆ (1969) (101)
Conformational transitions in N-linked oligosaccharides. (1986) (98)
Spin-orbit coupling in molecules (1981) (93)
Similarity of molecular shape (1991) (84)
Virtual screening using grid computing: the screensaver project (2002) (82)
Ultrafast shape recognition for similarity search in molecular databases (2007) (79)
ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics (2010) (78)
Ultrafast shape recognition: evaluating a new ligand-based virtual screening technology. (2009) (77)
A bibliography of ab initio molecular wave functions (1971) (73)
Ab initio QM/MM dynamics simulation of the tetrahedral intermediate of serine proteases: insights into the active site hydrogen-bonding network. (2002) (71)
Free energy calculations in molecular biophysics (1992) (70)
Computed redox potentials and the design of bioreductive agents (1988) (69)
Molecular Spin–Orbit Coupling Constants. The Role of Core Polarization (1970) (67)
Hydrogen-bonded complexes involving benzene as an hydrogen acceptor (1988) (65)
Prospective virtual screening with Ultrafast Shape Recognition: the identification of novel inhibitors of arylamine N-acetyltransferases (2010) (64)
Ab initio computation of molecular similarity (1985) (61)
Conformation of histamine derivatives. 1. Application of molecular orbital calculations and nuclear magnetic resonance spectroscopy. (1973) (60)
Head group and chain behavior in biological membranes: a molecular dynamics computer simulation. (1994) (57)
Ab Initio Molecular Orbital Calculations for Chemists (1970) (57)
Molecular dynamics simulation of a hydrated phospholipid bilayer. (1994) (54)
Low-lying valence levels of BN and C2. The ground state of BN (1967) (53)
Theoretical determination of partition coefficients (1992) (52)
Conformation of histamine derivatives. 2. Molecular orbital calculations of preferred conformations in relation to dual receptor activity. (1973) (50)
Computational Chemistry (1995) (47)
The CS molecule and structure of thiocarbonyls (1967) (45)
Energy levels in linear molecules: the inapplicability of Hund's rules (1972) (44)
Identification of ligand binding sites on proteins using a multi-scale approach. (2002) (43)
Low‐Lying Energy Levels of Magnesium Oxide (1966) (42)
Alignment of molecules by the Monte Carlo optimization of molecular similarity indices (1997) (41)
Molecular structure, gas-phase acidity and basicity of N-hydroxyurea (1999) (40)
Theoretical calculation of electrode potentials: Electron‐withdrawing compounds (1992) (39)
Molecular similarity, quantitative chirality, and QSAR for chiral drugs. (1994) (39)
Theoretical studies on the deacylation step of serine protease catalysis in the gas phase, in solution, and in elastase. (2004) (37)
Molecular similarity: The introduction of flexible fitting (1990) (37)
The electronic ground states of alkali monoxides (1975) (37)
Improving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimension (2011) (36)
Ab initio computation of spin-orbit coupling constants in diatomic molecules (1968) (34)
Valence levels of beryllium oxide (1966) (34)
The oxidation potential of 1,4-diaminobenzene: Calculation versus experiment (1989) (34)
Electronic structure of FeH (1975) (33)
Similarity screening of molecular data sets (1992) (33)
A semi-empirical method for calculating molecular similarity (1986) (33)
The electronic structure of HF (1972) (33)
Errors in free-energy perturbation calculations due to neglecting the conformational variation of atomic charges (1992) (32)
Differential inhibition of Candida albicans CYP51 with azole antifungal stereoisomers. (1997) (32)
Binding modes of diketo-acid inhibitors of HIV-1 integrase: A comparative molecular dynamics simulation study (2011) (32)
Prediction of a predissociation in the A 2Σ + of HCl+ and DCl+ (1973) (32)
A conformational distinction between dihydropyridine calcium agonists and antagonists (1986) (31)
Calculation of conformational free energy of histamine (1974) (31)
Theoretical Study of Molecular Structure, Tautomerism, and Geometrical Isomerism of Moxonidine: Two-Layered ONIOM Calculations (2001) (30)
Theoretical calculation of tautomer equilibria in solution: 4-(5-)methylimidazole. (1989) (30)
On the low-lying electronic states of ScH (1974) (30)
Ab initio and DFT study of molecular structure and tautomerism of 2-amino-2-imidazoline, 2-amino-2-oxazoline and 2-amino-2-thiazoline (2001) (30)
A theoretical study of the spectroscopic states of the CF molecule (1972) (29)
Conformation of histamine derivatives. 5. Molecular orbital calculation of the H1-receptor "essential" conformation of histamine. (1975) (28)
A Linear Molecular Similarity Index (1992) (28)
Reduced Dimensional Representations of Molecular Structure (1997) (27)
Ab initio calculation of spin–orbit coupling constant in diatomic molecules (1980) (27)
Explicit Calculation of 3D Molecular Similarity (2002) (26)
Chiral drug potency: Pfeiffer's rule and computed chirality coefficients (1993) (26)
? doubling in 2? states of diatomic molecules (1972) (26)
Methods for determining the reliability of semiempirical electrostatic potentials and potential derived charges (1992) (24)
Relative partition coefficients from partition functions: a theoretical approach to drug transport (1989) (24)
A Quantum Chemical Study of Insect Juvenile Hormone Mimics: The Active Conformation and the Electrostatic Similarities (1987) (24)
On the low-lying electronic states of TiH (1974) (24)
Display of quantum mechanical properties on van der Waals surfaces (1984) (23)
Docking of flexible molecules using multiscale ligand representations. (2002) (23)
A molecular dynamics simulation of a polyamine-induced conformational change of DNA. A possible mechanism for the B to Z transition. (1992) (22)
A Reanalysis of the A2?+ - X2?i System of OH (1971) (22)
Relative hydration free energies of nucleic acid bases (1993) (21)
Molecular structure and gas-phase reactivity of clonidine and rilmenidine : Two-layered ONIOM calculations (2001) (21)
Calculation of Spin-Orbit Coupling Constants in Diatomic Molecules from Hartree-Fock Wave Functions (1969) (21)
Quantitative measures of similarity between pharmacologically active compounds (1986) (20)
Accurate redox potentials from theoretical calculations: methyl-substituted benzoquinones (1988) (20)
The assignment of molecular orbital configurations on the basis of Lambda -type doubling (1970) (20)
Application of Neural Networks: Quantitative Structure-Activity Relationships of the Derivatives of 2,4-Diamino-5-(substituted-benzyl) pyrimidines as DHFR Inhibitors. (1993) (20)
Potential energy curve for the ground state of the iodine molecule (1964) (19)
Calculation of the tautomer ratio of histamine in aqueous solution using free energy perturbation methods : an in-depth study (1994) (19)
The nature of the first excited electronic state in BeF (1967) (19)
The calculation of potential curves for diatomic molecules from experimental data (1964) (18)
Ground State and Main Spectroscopic System of the Nitrogen‐Molecule Positive Ion (1967) (18)
Theoretical studies of the intercalation of 9-hydroxyellipticine in DNA. (1998) (18)
Molecular similarity including chirality. (2009) (18)
Quantitative frontier orbital theory: Part I. Electrophilic aromatic substitution (1982) (18)
A theoretical study of the excited electronic states of AlF (1974) (17)
Models of ion pores in N-type voltage-gated calcium channels. (1995) (17)
Pinpointing anthrax-toxin inhibitors (2002) (16)
Diketoacid HIV-1 integrase inhibitors: An ab initio study. (2005) (16)
Mechanism of action of antifreeze polypeptide HPLC6 in solution: analysis of solvent behaviour by molecular dynamics (1996) (16)
QSAR's from similarity matrices. Technique validation and application in the comparison of different similarity evaluation methods. (1993) (16)
Energy levels in linear molecules. II (1973) (16)
Introducing selectivity into dihydrofolate reductase inhibitors. (1987) (15)
Molecule--receptor specificity. (1975) (15)
Long-range interatomic forces from spectroscopic data (1967) (15)
Quantitative frontier orbital theory: Part II. A theoretical interpretation of the rules for ring closure (1982) (15)
Molecular similarity in terms of valence electron density (1986) (15)
The ground state geometry of AlCl3 (1975) (15)
Partial Molecular Alignment via Local Structure Analysis (2000) (15)
Spin-orbit coupling constants from semi-empirical wavefunctions (1972) (15)
SiH: Λ doubling and ‘‘core polarization’’ (1981) (14)
Histamine tautomerism and its mode of action. (1990) (14)
Calculations on the substrates of citrate synthase I. Oxaloacetate (1998) (14)
The Utilization of Reduced Dimensional Representations of Molecular Structure for Rapid Molecular Similarity Calculations (1997) (14)
Calculation of NH ··· π hydrogen bond energies in basic pancreatic trypsin inhibitor (1988) (14)
A theoretical calculation of the states of O+2 accessible in the photoelectron spectrum of O2(1Δg) (1971) (14)
Orbital Steering and the Catalytic Power of Enzymes (1971) (13)
Entropy and energy levels (1986) (13)
Conformational flexibility in physiologically active amines. (1975) (13)
Alignment of 3D-Structures by the Method of 2D-Projections (1999) (12)
On the ligand field effect of the H atom in TiH and VH (1974) (12)
The study of peptide bond isosteres using molecular similarity (1991) (12)
One-centre matrix elements of the spin-other orbit operator in linear molecules: diagonal terms (1971) (12)
Molecular Dynamics of the Ha-ras Protein: Nucleotide Atom-Centred Charges within the AMBER Force Field (1995) (12)
The nature of the first excited electronic state in MgF (1968) (12)
A reassignment of molecular orbital configurations of the electronic states of ScF (1974) (11)
Computed electronic energy levels of HF+ and the interpretation of photoelectron spectroscopic data (1968) (11)
Spin–Orbit Coupling Constants from Gaussian Wavefunctions (1970) (10)
Free Energy Calculations of Pharmaceutically Important Properties (1990) (10)
A novel representation of protein structure. (1995) (10)
Theoretical calculations on enzyme—substrate interactions: The binding of n-alkylboronic acids to α-chymotrypsin A (1984) (10)
Low-lying electronic states of the ethynyl free radical (1975) (10)
Rational drug design: binding free energy differences of carbonic anhydrase inhibitors (1989) (10)
Quantum mechanical/molecular mechanical study of three stationary points along the deacylation step of the catalytic mechanism of elastase (2001) (9)
Prediction of the binding mode of N2-phenylguanine derivative inhibitors to herpes simplex virus type 1 thymidine kinase (1998) (9)
Theoretical study of AlH+: Spin splitting, core polarization, and interstellar chemistry (1983) (9)
Molecular structure and gas-phase reactivity of zileuton and its N-dehydroxylated metabolite: two-layered ONIOM calculations (2000) (9)
Low-lying electronic states of HCN+ and the interpretation of the photoelectron spectrum of HCN (1975) (9)
Similarity Calculations Using Two-Dimensional Molecular Representations (2001) (9)
Applications of a new method of conformational analysis (1982) (9)
On the variation of the spin–orbit coupling in O+2 (1975) (9)
The Extension and Application of Molecular Similarity Calculations to Drug Design (1996) (8)
The theoretical calculation of basicities: an homologous amine series (1990) (8)
Pterin 1H–3H tautomerism and its possible relevance to the binding of folate to dihydrofolate reductase (1993) (8)
Structure and spectra of atoms (1976) (8)
Prediction of selective bioreductive anti-tumour, anti-folate activity using a modified ab initio method for calculating enzyme–inhibitor interaction energies (1988) (8)
AB Initio Calculation of A-Type Doubling in Excited Rotational Levels of the CH and CD Molecules (1977) (8)
Quantitative frontier orbital theory. Part 3. Radical reactions (1982) (8)
Complete potential energy curves for excited states of chlorine and bromine (1967) (8)
Ab initio calculations on the electrocyclic transformation of the cyclopropyl radical to the allyl radical (1973) (8)
Molecular similarity and dissimilarity (1995) (7)
On the e. p. r. spectrum of vibrationally excited hydroxyl radicals (1973) (7)
Evaluation of structural similarity based on reduced dimensionality representations of protein structure. (2004) (7)
Ab initio molecular orbital calculations on allylic anion–olefin interactions (1982) (6)
The distribution of electronic charge in some biologically active amines (1977) (6)
QSAR and molecular graphics analysis of N2-phenylguanines as inhibitors of herpes simplex virus thymidine kinases. (2000) (6)
A QUANTUM CHEMICAL STUDY OF STRUCTURE-ACTIVITY RELATIONSHIPS OF DIHYDROPYRIDINE CALCIUM ANTAGONISTS (1990) (6)
Classification of proteins based on similarity of two-dimensional protein maps. (2008) (6)
Molecular orbital study of hapten-antibody interactions. (1972) (6)
Solvation effects (1997) (6)
The nature of the A 2? state in BeF:?-double constants (1981) (6)
From diatomics to drugs and dividends. (2007) (6)
The electronic structure of diatomic transition-metal molecules (1976) (6)
A theoretical study of the vibrational structure in the transition of PH2 (1977) (5)
Ab Initio Methods and the Study of Molecular Hydration (1979) (5)
Possible new interstellar masers (1980) (5)
The ground state of the BeS molecule (1967) (5)
Structure and Spectra of Molecules (1985) (5)
The concept of bond order (1982) (5)
Spin doubling in CaH (1980) (5)
Letter: Barriers to internal rotation in histamine and 4-methyl histamine. (1975) (5)
The nature of the A 2Π state in BeF (1980) (5)
Charge distribution of histamine monocation in its "essential" conformation. (1976) (5)
The effect of fluorination on the binding energies of drugs (1986) (4)
The variation of Λ doubling with rotational quantum number-BeH and BeD (1972) (4)
Binding of methotrexate to dihydrofolate reductase by quantum chemical calculation (1984) (4)
A Multiparent Version of the Parent-Centric Normal Crossover for Multimodal Optimization (2006) (4)
First Molecular Graphics and Modelling Society Electronic Conference. (1997) (4)
Binding of inhibitors to dihydrofolate reductase by quantum chemical calculation (1985) (4)
Hydrogen-Bonded Complexes Involving Benzene as an H Acceptor. (1988) (4)
Spin splitting in BH (1981) (4)
A one-dimensional representation of protein structure. (1996) (3)
Second-order and third-order Lambda -doubling constants in SH (1981) (3)
Molecular Parameterisation and the Theoretical Calculation of Electrode Potentials (1996) (3)
Ab initio molecular orbital study of geometry of the ClF4 radical (1979) (3)
A density functional study of the interconversion of carbonyls and alcohols in the solution: Comparison of reaction mechanisms involving NADPH, histidine, and tyrosine. (2001) (3)
Intermolecular potentials using partial charges in quantum mechanical calculations (1984) (3)
Spectroscopic dissociation energies of diatomic alkaline earth oxides (1974) (3)
Molecular modelling: drugs by design. (1994) (3)
Spin-orbit coupling in CCN and CNC (1981) (3)
Geometries and stabilities of NSF and SNF (1978) (3)
Theoretical binding energies of inhibitors to enzymes. (1986) (3)
The calculation of spectroscopic constants (1974) (3)
Reduced molecular representations and their role in protein structure prediction (1997) (3)
The spin–orbit interaction in the π*→n phosphorescence of formaldehyde (1982) (2)
The geometry of a steroid from quantum mechanical calculation: progesterone (1986) (2)
Theoretical Calculation of a Solution Phase Torsional Free Energy Profile. π-Ethylimidazole in Water (1993) (2)
The use of molecular similarity indices in the determination of a bioactive conformation (1998) (2)
Theoretical conformational analysis by the positive core potential energy method (1977) (2)
Calculation of essential drug conformations and electron distributions (1977) (2)
Calculations on Unstable Conformations of Histamine and Methylhistamines (1974) (2)
A-type doubling in the CD molecule (1974) (2)
Chapter 2 – Quantitative pharmacology (1983) (2)
2 Quantum Chemistry in Drug Research (1975) (2)
Spin-orbit coupling and ?-doubling in LiO (1980) (2)
Calculation of NH...pi hydrogen bond energies in basic pancreatic trypsin inhibitor. (1988) (2)
The polarization of an enzyme by an inhibitor. The influence of boronic acid on residues in α-chymotrypsin A (1985) (2)
The HMO-Model and its Application, Volume 1: Basis and Manipulation (1977) (2)
Computer simulation in drug research (1995) (1)
Quantum chemistry in drug research. (1975) (1)
Molecular orbital calculations can supplement experimental data (1976) (1)
A theoretical investigation of some stereoelectronic effects (1982) (1)
Predicted binding energies of dihydrofolate reductase inhibitors (1985) (1)
DETERMINATION OF PARTITION FUNCTIONS (1995) (1)
3D‐QSAR Analysis of the Binding of Triazine Herbicides to a Monoclonal Antibody (2007) (1)
Calculation of Protein Domain Structural Similarity Using Two-Dimensional Representations (2003) (1)
New Methods for the Synthesis of Novel Triazoles as Ligands and Potential Drugs (2019) (1)
The spin-orbit interaction in the pi * --> n phosphorescence of formaldehyde (1982) (1)
Chapter 12 – Approximate wave functions (1983) (1)
Combating bioterrorism with personal computers. (2004) (1)
Chapter 16 – Electronic charge distribution and potential (1983) (1)
The concept of bond order: Part II (1982) (1)
Macromolecular Modelling on the Cray T3D (1999) (1)
Chapter 13 – Calculated molecular properties (1983) (1)
Applications of Quantum Chemistry to Pharmacology (1982) (1)
Alignment of 3D‐Structures by the Method of 2D‐Projections. (1999) (1)
From diatomics to drugs and distributions (2005) (1)
Energy Levels in Atoms and Molecules (1995) (1)
Chapter 19 – Activity correlations (1983) (1)
Pattern recognition techniques in molecular similarity (1999) (1)
Letter: Calculation of conformational free energy of histamine. (1974) (0)
AB INITIO MOLECULAR ORBITAL CALCULATIONS ON ALLYLIC ANION-OLEFIN INTERACTIONS (1982) (0)
Chapter 15 – Conformations (1983) (0)
Development of polarizable force fields and hybrid QM/MM methods for the study of reaction mechanisms (2003) (0)
Prediction of a predissociation in the A 'E ' states of HCl' and DCl' (1973) (0)
Calculation of Protein Domain Structural Similarity Using Two‐Dimensional Representations. (2003) (0)
Chapter 18 – Entropy effects (1983) (0)
Chapter 7 – Central nervous system II. Amino acids and peptides (1983) (0)
Theoretical Calculation of Partition Coefficients (2008) (0)
A process for the identification of binding sites with a "multi-scale approach" (2003) (0)
CHARGE DISTRIBUTION OF HISTAMINE MONOCATION IN ITS ′ESSENTIAL′ CONFORMATION (1977) (0)
Chapter 1 – Small molecules in biology (1983) (0)
SOLIDS AND BIOPOLYMERS (1995) (0)
Chapter 4 – Catecholamines (1983) (0)
Chapter 21 – Conclusions (1983) (0)
Quantum pharmacology. (1984) (0)
Conference papers from the Molecular Graphics Society workshop on desktop molecular visualization. Bethesda, Maryland, USA, 23-25 August 1990. (1991) (0)
Simulation of a hydrated lipid bilayer (1993) (0)
EQUILIBRIA AND RATES OF REACTION (1995) (0)
Chapter 8 – Anaesthetics (1983) (0)
CONFORMATION OF HISTAMINE DERIVATIVES PART 2, MOLECULAR ORBITAL CALCULATIONS OF PREFERRED CONFORMATIONS IN RELATION TO DUAL RECEPTOR ACTIVITY (1973) (0)
Chapter 3 – Acetylcholine (1983) (0)
Chapter 9 – Chemotherapy (1983) (0)
Chapter 20 – Enzymes as receptors (1983) (0)
2004 American Chemical Society Award for Computers in Chemical and Pharmaceutical Research. From diatomics to drugs and distributions. (2005) (0)
THERMODYNAMICS AND SPECTROSCOPY (1995) (0)
Chapter 14 – Running a calculation (1983) (0)
Chapter 5 – Histamine (1983) (0)
LOW-TEMPERATURE PHENOMENA (1995) (0)
Chapter 11 – Wave functions and orbitals (1983) (0)
VARIATION OF $lambda$ DOUBLING WITH ROTATIONAL QUANTUM NUMBER: BeH AND BeD. (1972) (0)
CONFORMATION OF HISTAMINE DERIVATIVES PART 5, MOLECULAR ORBITAL CALCULATION OF THE H1-RECEPTOR ′ESSENTIAL′ CONFORMATION OF HISTAMINE (1975) (0)
Chapter 17 – Solvation (1983) (0)
Chapter 10 – Other areas (1983) (0)
The Geometry of a Steroid from Quantum Mechanical Calculation: Progesterone. (1986) (0)
Chapter 6 – Central nervous system I. Monoamines and acetylcholine (1983) (0)
DISTRIBUTIONS AND THERMODYNAMICS (1995) (0)
CONFORMATION OF HISTAMINE DERIVATIVES PART 1, APPLICATION OF MOLECULAR ORBITAL CALCULATIONS AND NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY (1973) (0)

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What Schools Are Affiliated With William Graham Richards?

William Graham Richards is affiliated with the following schools:

University of Oxford