A5073150341- Protein Structure and Dynamics
- Advanced Chemical Physics Studies
- Spectroscopy and Quantum Chemical Studies
- Crystallography and molecular interactions
- Chemical Synthesis and Analysis
- Molecular spectroscopy and chirality
- Enzyme Structure and Function
- Molecular Spectroscopy and Structure
- Mass Spectrometry Techniques and Applications
- Catalytic Cross-Coupling Reactions
- Hypothalamic control of reproductive hormones
- Various Chemistry Research Topics
- DNA and Nucleic Acid Chemistry
- Chemical Thermodynamics and Molecular Structure
- Analytical Chemistry and Chromatography
- Advanced Physical and Chemical Molecular Interactions
- Computational Drug Discovery Methods
- Estrogen and related hormone effects
- Receptor Mechanisms and Signaling
- Glycosylation and Glycoproteins Research
- Porphyrin Metabolism and Disorders
- Organic Chemistry Cycloaddition Reactions
- Plant and fungal interactions
- Origins and Evolution of Life
- thermodynamics and calorimetric analyses
University of Massachusetts Amherst
2001-2018
Shifa Biomedical (United States)
2011-2015
University of California, San Francisco
1990-2011
Medical Discovery Partners (United States)
2002
Maxwell Sensors
2000
Simulations Plus (United States)
1997-1999
ScienceMedia (United States)
1998
Torrey Pines Institute For Molecular Studies
1996
The University of Texas Southwestern Medical Center
1996
Bristol-Myers Squibb (United States)
1995
A study of the binding antibacterial agent trimethoprim to Escherichia coli dihydrofolate reductase was carried out using energy minimization techniques with both a full, all-atom valence force field and united atom field. Convergence criteria ensured that no significant structural or energetic changes would occur further minimization. Root-mean-square (RMS) deviations minimized structures experimental structure were calculated for selected regions protein. In active site, fit much better...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTAn ab Initio CFF93 All-Atom Force Field for PolycarbonatesHuai Sun, Stephen J. Mumby, Jon R. Maple, and Arnold T. HaglerCite this: Am. Chem. Soc. 1994, 116, 7, 2978–2987Publication Date (Print):April 1, 1994Publication History Published online1 May 2002Published inissue 1 April 1994https://pubs.acs.org/doi/10.1021/ja00086a030https://doi.org/10.1021/ja00086a030research-articleACS PublicationsRequest reuse permissionsArticle...
Abstract A new method for deriving force fields molecular simulations has been developed. It is based on the derivation and parameterization of analytic representations ab initio potential energy surfaces. The general presented here used to derive a quantum mechanical field (QMFF) alkanes. sampling surfaces 16 representative alkane species. For hydrocarbons, this contains 66 constants reference values. These were fit 128,376 energies derivatives describing surface. detailed form expression...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTEnergy functions for peptides and proteins. I. Derivation of a consistent force field including the hydrogen bond from amide crystalsA. T. Hagler, E. Huler, S. LifsonCite this: J. Am. Chem. Soc. 1974, 96, 17, 5319–5327Publication Date (Print):August 1, 1974Publication History Published online1 May 2002Published inissue 1 August 1974https://pubs.acs.org/doi/10.1021/ja00824a004https://doi.org/10.1021/ja00824a004research-articleACS PublicationsRequest...
We present a technique for addressing the problem of deriving potential energy functions simulation organic, polymeric, and biopolymeric systems, as well modeling vibrational spectroscopic properties. This method is designed to address three major objectives: comparing optimal functional forms describing energies molecular deformations interactions, developing rapidly objectively determine reasonable force constants intermolecular intramolecular determining transferability these constants....
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTConsistent force field studies of intermolecular forces in hydrogen-bonded crystals. 1. Carboxylic acids, amides, and the C:O.cntdot..cntdot..cntdot.H- hydrogen bondsS. Lifson, A. T. Hagler, P. DauberCite this: J. Am. Chem. Soc. 1979, 101, 18, 5111–5121Publication Date (Print):August 1, 1979Publication History Published online1 May 2002Published inissue 1 August 1979https://doi.org/10.1021/ja00512a001RIGHTS & PERMISSIONSArticle...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTConsistent force field studies of intermolecular forces in hydrogen-bonded crystals. 2. A benchmark for the objective comparison alternative fieldsA. T. Hagler, S. Lifson, and P. DauberCite this: J. Am. Chem. Soc. 1979, 101, 18, 5122–5130Publication Date (Print):August 1, 1979Publication History Published online1 May 2002Published inissue 1 August 1979https://pubs.acs.org/doi/10.1021/ja00512a002https://doi.org/10.1021/ja00512a002research-articleACS...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTDerivation of Class II Force Fields. 2. Derivation and Characterization a Field, CFF93, for the Alkyl Functional Group Alkane MoleculesM. J. Hwang, T. P. Stockfisch, A. HaglerCite this: Am. Chem. Soc. 1994, 116, 6, 2515–2525Publication Date (Print):March 1, 1994Publication History Published online1 May 2002Published inissue 1 March 1994https://doi.org/10.1021/ja00085a036Request reuse permissionsArticle Views1811Altmetric-Citations368LEARN ABOUT...
Abstract New combining rules are proposed for the well depth, ϵ, and interaction distance, σ, describing nonbonded interatomic forces rare gas pair interactions. Concepts underlying current applied in simulations of macromolecular polymer systems shown to be incompatible with experimental data on gases. The compared new results using data. Mathematical properties considered, it is how reduce rule formulas from a two‐parameter single‐parameter problem. It also graphically analyze against We...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTConformational polymorphism. The influence of crystal structure on molecular conformationJ. Bernstein and A. T. HaglerCite this: J. Am. Chem. Soc. 1978, 100, 3, 673–681Publication Date (Print):February 1, 1978Publication History Published online1 May 2002Published inissue 1 February 1978https://pubs.acs.org/doi/10.1021/ja00471a001https://doi.org/10.1021/ja00471a001research-articleACS PublicationsRequest reuse permissionsArticle...
A critical survey of previously reported van der Waals parameters for alkali metal cations and halide anions is presented. new set force field proposed, derived by fitting the experimental lattice constants energies 20 ionic crystals. These are constrained to satisfy two relationships connecting ions with isoelectronic noble gasesthe relative radii R* coefficients London dispersion C6using experimentally determined gas parameters. In addition reproducing physical trends in common atoms...
This article reviews current achievements in the field of chemoinformatics and their impact on modern drug discovery processes. The main data mining approaches used cheminformatics, such as descriptor computations, structural similarity matrices, classification algorithms, are outlined. applications cheminformatics discovery, compound selection, virtual library generation, high throughput screening, HTS mining, silico ADMET discussed. At conclusion, future directions suggested.
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTConsistent force field studies of intermolecular forces in hydrogen-bonded crystals. 3. The C:O.cntdot..cntdot..cntdot.H-O hydrogen bond and the analysis energetics packing carboxylic acidsA. T. Hagler, P. Dauber, S. LifsonCite this: J. Am. Chem. Soc. 1979, 101, 18, 5131–5141Publication Date (Print):August 1, 1979Publication History Published online1 May 2002Published inissue 1 August...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTEnergy functions for peptides and proteins. II. Amide hydrogen bond calculation of amide crystal propertiesA. T. Hagler S. LifsonCite this: J. Am. Chem. Soc. 1974, 96, 17, 5327–5335Publication Date (Print):August 1, 1974Publication History Published online1 May 2002Published inissue 1 August 1974https://pubs.acs.org/doi/10.1021/ja00824a005https://doi.org/10.1021/ja00824a005research-articleACS PublicationsRequest reuse permissionsArticle...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTCrystal packing, hydrogen bonding, and the effect of crystal forces on molecular conformationPnina Dauber Arnold T. HaglerCite this: Acc. Chem. Res. 1980, 13, 4, 105–112Publication Date (Print):April 1, 1980Publication History Published online1 May 2002Published inissue 1 April 1980https://pubs.acs.org/doi/10.1021/ar50148a002https://doi.org/10.1021/ar50148a002research-articleACS PublicationsRequest reuse permissionsArticle...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTAb Initio Calculations on Small Molecule Analogs of PolycarbonatesH. Sun, S. J. Mumby, R. Maple, and A. T. HaglerCite this: Phys. Chem. 1995, 99, 16, 5873–5882Publication Date (Print):April 1, 1995Publication History Published online1 May 2002Published inissue 1 April 1995https://pubs.acs.org/doi/10.1021/j100016a022https://doi.org/10.1021/j100016a022research-articleACS PublicationsRequest reuse permissionsArticle Views679Altmetric-Citations138LEARN...
As the field of biomolecular structure advances, there is an ever-growing need for accurate modeling molecular energy surfaces to simulate and predict properties these important systems. To address this need, a second generation amide force use in simulations small organics as well proteins peptides has been derived. The critical question what accuracy can be expected from calculations general, with class II particular, addressed structural, dynamic, energetic properties. derived recent...
A theoretical methodology for use in conjunction with experiment was applied to the neurohypophyseal hormone lysine vasopressin elucidation of its accessible molecular conformations and associated flexibility, conformational transitions, dynamics. Molecular dynamics energy minimization techniques make possible a description properties peptide terms precise positions atoms, their fluctuations time, interatomic forces acting on them. Analysis dynamic trajectory shows ability flexible undergo...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTComputer simulation of the conformational properties oligopeptides. Comparison theoretical methods and analysis experimental resultsA. T. Hagler, P. S. Stern, R. Sharon, J. M. Becker, F. NaiderCite this: Am. Chem. Soc. 1979, 101, 23, 6842–6852Publication Date (Print):November 1, 1979Publication History Published online1 May 2002Published inissue 1 November...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTTheoretical studies of the structure and molecular dynamics a peptide crystalDavid H. Kitson Arnold T. HaglerCite this: Biochemistry 1988, 27, 14, 5246–5257Publication Date (Print):July 12, 1988Publication History Published online1 May 2002Published inissue 12 July 1988https://pubs.acs.org/doi/10.1021/bi00414a045https://doi.org/10.1021/bi00414a045research-articleACS PublicationsRequest reuse permissionsArticle Views377Altmetric-Citations99LEARN...