Halgren, Thomas A. : rechercher sur Z-Library

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1

Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94

Halgren, Thomas A.

Journal:

Journal of Computational Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 2.46 MB

english, 1996

2

Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions

Halgren, Thomas A.

Journal:

Journal of Computational Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 2.67 MB

english, 1996

3

Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rules

Halgren, Thomas A.

Journal:

Journal of Computational Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 2.18 MB

english, 1996

4

Merck molecular force field. IV. conformational energies and geometries for MMFF94

Halgren, Thomas A., Nachbar, Robert B.

Journal:

Journal of Computational Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 2.53 MB

english, 1996

5

Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94

Halgren, Thomas A.

Journal:

Journal of Computational Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 2.41 MB

english, 1996

6

Right hemisphere has the last laugh: neural dynamics of joke appreciation

Ksenija Marinkovic, Sharelle Baldwin, Maureen G. Courtney, Thomas Witzel, Anders M. Dale, Eric Halgren

Journal:

Cognitive, Affective, & Behavioral Neuroscience

Année:

2011

Langue:

english

Fichier:

PDF, 4.32 MB

english, 2011

7

MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular-interaction energies and geometries

Halgren, Thomas A.

Journal:

Journal of Computational Chemistry

Année:

1999

Langue:

english

Fichier:

PDF, 364 KB

english, 1999

8

The representation of van der Waals (vdW) interactions in molecular mechanics force fields: potential form, combination rules, and vdW parameters

Halgren, Thomas A.

Journal:

Journal of the American Chemical Society

Année:

1992

Langue:

english

Fichier:

PDF, 2.34 MB

english, 1992

9

A Polarizable Force Field and Continuum Solvation Methodology for Modeling of Protein−Ligand Interactions

Maple, Jon R., Cao, Yixiang, Damm, Wolfgang, Halgren, Thomas A., Kaminski, George A., Zhang, Linda Y., Friesner, Richard A.

Journal:

Journal of Chemical Theory and Computation

Année:

2005

Langue:

english

Fichier:

PDF, 122 KB

english, 2005

10

Hemispheric asymmetries of cortical volume in the human brain

Goldberg, Elkhonon, Roediger, Donovan, Kucukboyaci, N. Erkut, Carlson, Chad, Devinsky, Orrin, Kuzniecky, Ruben, Halgren, Eric, Thesen, Thomas

Journal:

Année:

2013

Langue:

english

Fichier:

PDF, 962 KB

english, 2013

11

MMFF VI. MMFF94s option for energy minimization studies

Halgren, Thomas A.

Journal:

Journal of Computational Chemistry

Année:

1999

Langue:

english

Fichier:

PDF, 290 KB

english, 1999

12

Spatiotemporal cortical dynamics underlying abstract and concrete word reading

Rupali P. Dhond, Thomas Witzel, Anders M. Dale, Eric Halgren

Journal:

Human Brain Mapping

Année:

2007

Langue:

english

Fichier:

PDF, 281 KB

english, 2007

13

Integrated Modeling Program, Applied Chemical Theory (IMPACT)

Jay L. Banks, Hege S. Beard, Yixiang Cao, Art E. Cho, Wolfgang Damm, Ramy Farid, Anthony K. Felts, Thomas A. Halgren, Daniel T. Mainz, Jon R. Maple, Robert Murphy, Dean M. Philipp, Matthew P. Repasky,

Journal:

Journal of Computational Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 381 KB

english, 2005

14

The synchronous-transit method for determining reaction pathways and locating molecular transition states

Thomas A. Halgren, William N. Lipscomb

Journal:

Chemical Physics Letters

Année:

1977

Langue:

english

Fichier:

PDF, 818 KB

english, 1977

15

Cortical volume and developmental instability are independent predictors of general intellectual ability

Robert J. Thoma, Ronald A. Yeo, Steven W. Gangestad, Eric Halgren, Natalie M. Sanchez, Jeffrey D. Lewine

Journal:

Année:

2005

Langue:

english

Fichier:

PDF, 178 KB

english, 2005

16

Developmental instability and the neural dynamics of the speed–intelligence relationship

Robert J. Thoma, Ronald A. Yeo, Steven Gangestad, Eric Halgren, John Davis, Kim M. Paulson, Jeffrey David Lewine

Journal:

Année:

2006

Langue:

english

Fichier:

PDF, 350 KB

english, 2006

17

Identifying and Characterizing Binding Sites and Assessing Druggability

Halgren, Thomas A.

Journal:

Journal of Chemical Information and Modeling

Année:

2009

Langue:

english

Fichier:

PDF, 255 KB

english, 2009

18

Responses of human limbic neurons to induced changes in blood gases

Eric Halgren, Thomas L. Babb, Paul H. Crandall

Journal:

Année:

1977

Langue:

english

Fichier:

PDF, 1.47 MB

english, 1977

19

Spatiotemporal imaging of brain activation using FreeSurfer

Thomas Witzel, Eric Halgren, Bruce R. Fischl, Arthur K. Liu, Seppo P. Ahlfors, Anders M. Dale

Journal:

Année:

2001

Langue:

english

Fichier:

PDF, 142 KB

english, 2001

20

Apparent octet rule violations, fractionality, and the interpretation of localized molecular orbital structures. Polarization and hybridization functions in chemical bonding

Halgren, Thomas A., Brown, Leo D., Kleier, Daniel A., Lipscomb, William N.

Journal:

Journal of the American Chemical Society

Année:

1977

Langue:

english

Fichier:

PDF, 1.88 MB

english, 1977

21

A Circuit for Safe Diagnostic Electrical Stimulation of the Human Brain

Babb, Thomas L., Mariani, Elmo, Seidner, Kenneth A., Mutafyan, George, Halgren, Eric, Wilson, Charles L., Crandall, Paul H.

Journal:

Neurological Research

Année:

1980

Langue:

english

Fichier:

PDF, 19.31 MB

english, 1980

22

Consensus bond-charge increments fitted to electrostatic potential or field of many compounds: Application to MMFF94 training set

Bush, Bruce L., Bayly, Christopher I., Halgren, Thomas A.

Journal:

Journal of Computational Chemistry

Année:

1999

Langue:

english

Fichier:

PDF, 331 KB

english, 1999

23

Cancellation of EEG and MEG signals generated by extended and distributed sources

Seppo P. Ahlfors, Jooman Han, Fa-Hsuan Lin, Thomas Witzel, John W. Belliveau, Matti S. Hämäläinen, Eric Halgren

Journal:

Human Brain Mapping

Année:

2010

Langue:

english

Fichier:

PDF, 681 KB

english, 2010

24

Depression of cortical activity in humans by mild hypercapnia

Thomas Thesen, Oleg Leontiev, Tao Song, Nima Dehghani, Donald J Hagler Jr, Mingxiong Huang, Richard Buxton, Eric Halgren

Journal:

Human Brain Mapping

Année:

2012

Langue:

english

Fichier:

PDF, 1.60 MB

english, 2012

25

Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests

George A. Kaminski, Harry A. Stern, B. J. Berne, Richard A. Friesner, Yixiang X. Cao, Robert B. Murphy, Ruhong Zhou, Thomas A. Halgren

Journal:

Journal of Computational Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 186 KB

english, 2002

26

Calculation of molecular geometries, relative conformational energies, dipole moments, and molecular electrostatic potential fitted charges of small organic molecules of biochemical interest by density functional theory

Alain St.-Amant, Wendy D. Cornell, Peter A. Kollman, Thomas A. Halgren

Journal:

Journal of Computational Chemistry

Année:

1995

Langue:

english

Fichier:

PDF, 1.81 MB

english, 1995

27

Distributed source modeling of language with magnetoencephalography: Application to patients with intractable epilepsy

Carrie R. McDonald, Thomas Thesen, Donald J. Hagler Jr, Chad Carlson, Orrin Devinksy, Rubin Kuzniecky, William Barr, Lusineh Gharapetian, Amy Trongnetrpunya, Anders M. Dale, Eric Halgren

Journal:

Année:

2009

Langue:

english

Fichier:

PDF, 773 KB

english, 2009

28

Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy

Friesner, Richard A., Banks, Jay L., Murphy, Robert B., Halgren, Thomas A., Klicic, Jasna J., Mainz, Daniel T., Repasky, Matthew P., Knoll, Eric H., Shelley, Mee, Perry, Jason K.

Journal:

Journal of Medicinal Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 89 KB

english, 2004

29

Highly potent, orally active diester macrocyclic human renin inhibitors

Weber, Ann E., Steiner, Mark G., Krieter, Philip A., Colletti, Adria E., Tata, James R., Halgren, Thomas A., Ball, Richard G., Doyle, John J., Schorn, Terry W.

Journal:

Journal of Medicinal Chemistry

Année:

1992

Langue:

english

Fichier:

PDF, 3.26 MB

english, 1992

30

Structural evidence for involvement of a left amygdala-orbitofrontal network in subclinical anxiety

Karen Blackmon, William B. Barr, Chad Carlson, Orrin Devinsky, Jonathan DuBois, Daniel Pogash, Brian T. Quinn, Ruben Kuzniecky, Eric Halgren, Thomas Thesen

Journal:

Psychiatry Research: Neuroimaging

Année:

2011

Langue:

english

Fichier:

PDF, 397 KB

english, 2011

31

Polarizable force fields

Thomas A Halgren, Wolfgang Damm

Journal:

Current Opinion in Structural Biology

Année:

2001

Langue:

english

Fichier:

PDF, 75 KB

english, 2001

32

Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand Complexes

Friesner, Richard A., Murphy, Robert B., Repasky, Matthew P., Frye, Leah L., Greenwood, Jeremy R., Halgren, Thomas A., Sanschagrin, Paul C., Mainz, Daniel T.

Journal:

Journal of Medicinal Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 799 KB

english, 2006

33

Activity of human hippocampal formation and amygdala neurons during memory testing

Eric Halgren, Thomas L Babb, Paul H Crandall

Journal:

Electroencephalography and Clinical Neurophysiology

Année:

1978

Langue:

english

Fichier:

PDF, 1.43 MB

english, 1978

34

Human hippocampal formation EEG desynchronizes during attentiveness and movement

Eric Halgren, Thomas L Babb, Paul H Crandall

Journal:

Electroencephalography and Clinical Neurophysiology

Année:

1978

Langue:

english

Fichier:

PDF, 368 KB

english, 1978

35

Neuronal firing patterns during the spread of an occipital lobe seizure to the temporal lobes in man

Thomas L Babb, Eric Halgren, Charles Wilson, Jerome Engel, Paul Crandall

Journal:

Electroencephalography and Clinical Neurophysiology

Année:

1981

Langue:

english

Fichier:

PDF, 341 KB

english, 1981

36

Habituation of human limbic neuronal response to sensory stimulation

Charles L. Wilson, Thomas L. Babb, Eric Halgren, Michael L. Wang, Paul H. Crandall

Journal:

Experimental Neurology

Année:

1984

Langue:

english

Fichier:

PDF, 1.43 MB

english, 1984

37

Potential energy functions

Thomas A Halgren

Journal:

Current Opinion in Structural Biology

Année:

1995

Langue:

english

Fichier:

PDF, 726 KB

english, 1995

38

Cortical thickness abnormalities associated with depressive symptoms in temporal lobe epilepsy

Tracy Butler, Karen Blackmon, Carrie R. McDonald, Chad Carlson, William B. Barr, Orrin Devinsky, Ruben Kuzniecky, Jonathan DuBois, Jacqueline French, Eric Halgren, Thomas Thesen

Journal:

Epilepsy & Behavior

Année:

2012

Langue:

english

Fichier:

PDF, 417 KB

english, 2012

39

Maximally diagonal force constants in dependent angle-bending coordinates. II. Implications for the design of empirical force fields

Halgren, Thomas A.

Journal:

Journal of the American Chemical Society

Année:

1990

Langue:

english

Fichier:

PDF, 1.82 MB

english, 1990

40

Spatiotemporal brain maps of delayed word repetition and recognition

Rupali P. Dhond, Thomas Witzel, Anders M. Dale, Eric Halgren

Journal:

Année:

2005

Langue:

english

Fichier:

PDF, 518 KB

english, 2005

41

Objective phonological and subjective perceptual characteristics of syllables modulate spatiotemporal patterns of superior temporal gyrus activity

Richard E. Frye, Janet McGraw Fisher, Thomas Witzel, Seppo P. Ahlfors, Paul Swank, Jacqueline Liederman, Eric Halgren

Journal:

Année:

2008

Langue:

english

Fichier:

PDF, 1.44 MB

english, 2008

42

Maximally diagonal force constants in dependent angle-bending coordinates: Part I. Mathematical formulation

Thomas A. Halgren

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1988

Langue:

english

Fichier:

PDF, 1.06 MB

english, 1988

43

Localization of dense intracranial electrode arrays using magnetic resonance imaging

Andrew I. Yang, Xiuyuan Wang, Werner K. Doyle, Eric Halgren, Chad Carlson, Thomas L. Belcher, Sydney S. Cash, Orrin Devinsky, Thomas Thesen

Journal:

Année:

2012

Langue:

english

Fichier:

PDF, 1.77 MB

english, 2012

44

Cancellation of MEG and EEG signals with distribute source activation on realistic cortical surface

Fa-Hsuan Lin, Seppo P. Ahlfors, Thomas Witzel, Anders M. Dale, Bruce R. Fischl, Arthur K. Liu, John W. Belliveau, Eric Halgren

Journal:

Année:

2001

Langue:

english

Fichier:

PDF, 92 KB

english, 2001

45

Spatiotemporal maps of past-tense verb inflection

Rupali P Dhond, Ksenija Marinkovic, Anders M Dale, Thomas Witzel, Eric Halgren

Journal:

Année:

2003

Langue:

english

Fichier:

PDF, 340 KB

english, 2003

46

Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening

Halgren, Thomas A., Murphy, Robert B., Friesner, Richard A., Beard, Hege S., Frye, Leah L., Pollard, W. Thomas, Banks, Jay L.

Journal:

Journal of Medicinal Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 375 KB

english, 2004

47

Accurate ab Initio Quantum Chemical Determination of the Relative Energetics of Peptide Conformations and Assessment of Empirical Force Fields

Beachy, Michael D., Chasman, David, Murphy, Robert B., Halgren, Thomas A., Friesner, Richard A.

Journal:

Journal of the American Chemical Society

Année:

1997

Langue:

english

Fichier:

PDF, 340 KB

english, 1997

48

Sequential then interactive processing of letters and words in the left fusiform gyrus

Thesen, Thomas, McDonald, Carrie R., Carlson, Chad, Doyle, Werner, Cash, Syd, Sherfey, Jason, Felsovalyi, Olga, Girard, Holly, Barr, William, Devinsky, Orrin, Kuzniecky, Ruben, Halgren, Eric

Journal:

Nature Communications

Année:

2012

Langue:

english

Fichier:

PDF, 1.88 MB

english, 2012

49

Neurons in the human basolateral amygdala and hippocampal formation do not respond to odors

Halgren, Eric, Babb, Thomas L., Rausch, Rebecca, Crandall, Paul H.

Journal:

Neuroscience Letters

Année:

1977

Langue:

english

Fichier:

PDF, 790 KB

english, 1977

50

Evidence for Hydrogen Abstraction by Classical Radicals in the Norbornenyl-Nortricyclyl System

Thomas A. Halgren, John L. Firkins, T. A. Fujimoto, H. H. Suzukawa and John D. Roberts

Journal:

Proceedings of the National Academy of Sciences

Année:

1971

Langue:

english

Fichier:

PDF, 635 KB

english, 1971