Publications
2005-2008
Singh RP, Brooks BR, Klauda JB.
Binding and release of cholesterol in the Osh4 protein of yeast.
Proteins. 2008.
Rosales T, Xu J, Wu X, Hodoscek M, Callis P, Brooks BR, Knutson JR.
Molecular dynamics simulations of perylene and tetracene librations: comparison with femtosecond upconversion data.
J Phys Chem A. 2008;112(25):5593-7.
Parry CS, Brooks BR.
A new model defines the minimal set of polymorphism in HLA-DQ and -DR that determines susceptibility and resistance to autoimmune diabetes.
Biol Direct. 2008;3(1):42.
O'Brien EP, Stan G, Thirumalai D, Brooks BR.
Factors Governing Helix Formation in Peptides Confined to Carbon Nanotubes.
Nano Lett. 2008;8(11):3702-3708.
O'Brien EP, Ziv G, Haran G, Brooks BR, Thirumalai D.
Effects of denaturants and osmolytes on proteins are accurately predicted by the molecular transfer model.
Proceedings of the National Academy of Sciences of the United States of America. 2008;105(36):13403-8.
Sherwood P, Brooks BR, Sansom MS.
Multiscale methods for macromolecular simulations.
Current Opinion in Structural Biology. 2008;18(5):630-40.
Larkin JD, Bhat KL, Markham GD, James TD, Brooks BR, Bock CW. A computational characterization of boron-oxygen multiple bonding in HN=CH-CH=CH-NH-BO. Journal of Physical Chemistry A. 2008;112(36):8446-54.
Damjanovic A, Wu X, Garcia-Moreno E B, Brooks BR.
Backbone relaxation coupled to the ionization of internal groups in proteins: a self-guided langevin dynamics study.
Biophys Journal. 2008;95(9):4091-101.
Damjanovic A, Miller BT, Wenaus TJ, Maksimovic P, Garcia-Moreno E B, Brooks BR.
Open Science Grid Study of the Coupling between Conformation and Water Content in the Interior of a Protein.
Journal of Chemical Information and Modeling. 2008;48(10):2021-2029.
Miller BT, Singh RP, Klauda JB, Hodoscek M, Brooks BR, Woodcock HL.
CHARMMing: A New, Flexible Web Portal for CHARMM.
Journal of Chemical Information and Modeling. 2008;48(9):1920-1929.
Woodcock HL, Brooks BR, Pastor RW.
Pathways and populations: Stereoelectronic insights into the exocyclic torsion of 5-(hydroxymethyl)tetrahydropyran
Journal of the American Chemical Society. 2008;130(20):6345-6347.
Klauda JB, Eldho NV, Gawrisch K, Brooks BR, Pastor RW.
Collective and Noncollective Models of NMR Relaxation in Lipid Vesicles and Multilayers.
Journal of Physical Chemistry B. 2008;112(19):5924-5929.
Miller BT, Zheng W, Venable RM, Pastor RW, Brooks BR.
Langevin Network Model of Myosin.
Journal of Physical Chemistry B. 2008;112(19):6274-6281.
Klauda JB, Roberts MF, Redfield RG, Brooks BR, Pastor RW.
Rotation of Lipids in Membranes: Molecular Dynamics Simulation, 31P Spin-Lattice Relaxation, and Rigid-Body Dynamics.
Biophysical Journal. 2008;94(8):3074-3083.
Klauda JB, Brooks BR.
CHARMM Force Field Parameters for Nitroalkanes and Nitroarenes.
Journal of Chemical Theory and Computation. 2008;4(1):107-115.
Larkin JD, Milkevich M, Bhat KL, Markham GD, Brooks BR, Bock CW.
Dimers of Boroglycine and Methylamine Boronic Acid: A Computational Comparison of the Relative Importance of Dative versus Hydrogen Bonding
Journal of Physical Chemistry A. 2008;112(1):125-133.
Lengyel JS, Stott KM, Wu XW, Brooks BR, Balbo A, Shuck P, Perham RN, Subramaniam S, Milne JLS.
Extended polypeptide linkers establish the spatial architecture of a pyruvate dehydrogenase multienzyme complex.
Structure. 2008;16(1):93-103.
Zheng
W, Brooks BR, Hummer G. Protein conformational transitions explored by
mixed elastic network models. Proteins: Structure, Function and
Genetics. 2007;69(1):43-57.
Larkin
JD, Bhat KL, Markham GD, Brooks BR, Lai JH, Bock CW. A computational
investigation of the geometrical structure and protodeboronation of
boroglycine, H2N-CH2-B(OH) 2. Journal of Physical Chemistry A.
2007;111(28):6489-500.
Woodcock
HL, Hodošček M, Gilbert ATB, Gill PMW, Schaefer HF, Brooks BR.
Interfacing Q-chem and CHARMM to perform QM/MM reaction path
calculations. Journal of Computational Chemistry. 2007;28(9):1485-502.
Woodcock
HL, Hodošček M, Brooks BR. Exploring SCC-DFTB paths for mapping QM/MM
reaction mechanisms. Journal of Physical Chemistry A.
2007;111(26):5720-8.
Woodcock
HL, Moran D, Pastor RW, MacKerell Jr. AD, Brooks BR. Ab initio modeling
of glycosyl torsions and anomeric effects in a model carbohydrate:
2-ethoxy tetrahydropyran. Biophysical Journal. 2007;93(1):1-10.
Che
Y, Brooks BR, Marshall GR. Protein recognition motifs: Design of
peptidomimetics of helix surfaces. Biopolymers. 2007;86(4):288-97.
O'Brien
EP, Dima RI, Brooks B, Thirumalai D. Interactions between hydrophobic
and ionic solutes in aqueous guanidinium chloride and urea solutions:
Lessons for protein denaturation mechanism. Journal of the American
Chemical Society. 2007;129(23):7346-53.
Zheng
W, Liao J, Brooks BR, Doniach S. Toward the mechanism of dynamical
couplings and translocation in hepatitis C virus NS3 helicase using
elastic network model. Proteins: Structure, Function and Genetics.
2007;67(4):886-96.
Klauda
JB, Wu X, Pastor RW, Brooks BR. Long-range lennard-jones and
electrostatic interactions in interfaces: Application of the isotropic
periodic sum method. Journal of Physical Chemistry B.
2007;111(17):4393-400.
Klauda
JB, Brooks BR. Sugar binding in lactose permease: Anomeric state of a
disaccharide influences binding structure. Journal of Molecular
Biology. 2007;367(5):1523-34.
Woodcock
HL, Moran D, Brooks BR, Schleyer PVR, Schaefer HF. Carbene
stabilization by aryl substituents. is bigger better? Journal of the
American Chemical Society. 2007;129(12):3763-70.
Che
Y, Brooks BR, Riley DP, Reaka AJH, Marshall GR. Engineering metal
complexes of chiral pentaazacrowns as privileged reverse-turn
scaffolds. Chemical Biology and Drug Design. 2007;69(2):99-110.
Klauda
JB,
Stan
G, Lorimer GH, Thirumalai D, Brooks BR. Coupling between allosteric
transitions in GroEL and assisted folding of a substrate protein.
Proceedings of the National Academy of Sciences of the United States of America.
2007;104(21):8803-8.
Klauda JB, Brooks BR, Pastor RW. Dynamical motions of lipids
and a finite size
effect in simulations of bilayers. Journal of Chemical Physics.
2006;125(14).
Larkin JD, Bhat KL, Markham GD, Brooks BR,
Schaefer HF, Bock CW.
Structure of the boronic acid dimer and the relative stabilities of its
conformers. Journal of Physical Chemistry A. 2006;110(36):10633-42.
Zheng W, Brooks BR. Modeling protein
conformational changes by
iterative fitting of distance constraints using reoriented normal
modes. Biophysical Journal. 2006;90(12):4327-36.
Zheng W, Brooks BR, Thirumalai D. Low-frequency
normal modes that
describe allosteric transitions in biological nanomachines are robust
to sequence variations. Proceedings of the National Academy of Sciences
of the United States of America. 2006;103(20):7664-9.
Tan M-L, Brooks BR, Ichiye T. Temperature
dependence of diffusion
properties of soft sticky dipole water. Chemical Physics Letters.
2006;421(1-3):166-70.
Klauda JB, Kučerka N, Brooks BR, Pastor RW,
Nagle JF. Simulation-based
methods for interpreting x-ray data from lipid bilayers. Biophysical
Journal. 2006;90(8):2796-807.
Stan G, Brooks BR, Lorimer GH, Thirumalai D.
Residues in substrate
proteins that interact with GroEL in the capture process are buried in
the native state. Proceedings of the National Academy of Sciences of
the United States of America. 2006;103(12):4433-8.
Milne JLS, Wu X, Borgnia MJ, Lengyel JS, Brooks
BR, Shi D, Perham RN,
Subramaniam S. Molecular structure of a 9-MDa icosahedral pyruvate
dehydrogenase subcomplex containing the E2 and E3 enzymes using
cryoelectron microscopy. Journal of Biological Chemistry.
2006;281(7):4364-70.
Che Y, Brooks BR, Marshall GR. Development of
small molecules designed
to modulate protein-protein interactions. Journal of Computer-Aided
Molecular Design. 2006;20(2):109-30.
Klauda
JB, Brooks BR, Pastor RW. Dynamical motions of lipids
and a finite size effect in simulations of bilayers. Journal of
Chemical Physics. 2006;125(14).
Klauda JB, Pastor RW, Brooks BR. Adjacent gauche
stabilization in
linear alkanes: Implications for polymer models and conformational
analysis. Journal of Physical Chemistry B. 2005;109(33):15684-6.
Wu X, Brooks BR. Isotropic periodic sum: A method
for the calculation
of long-range interactions. Journal of Chemical Physics.
2005;122(4):1-18.
Stan G, Brooks BR, Thirumalai D. Probing the
"annealing" mechanism of
GroEL minichaperone using molecular dynamics simulations. Journal of
Molecular Biology. 2005;350(4):817-29.
Zheng W, Brooks BR. Probing the local dynamics of
nucleotide-binding
pocket coupled to the global dynamics: Myosin versus kinesin.
Biophysical Journal. 2005;89(1):167-78.
Zheng W, Brooks BR. Normal-modes-based prediction
of protein
conformational changes guided by distance constraints. Biophysical
Journal. 2005;88(5):3109-17.
Zheng W, Brooks BR, Doniach S, Thirumalai D.
Network of dynamically
important residues in the open/closed transition in polymerases is
strongly conserved. Structure. 2005;13(4):565-77.
Klauda JB, Brooks BR, MacKerellJr. AD, Venable
RM, Pastor RW. An ab
initio study on the torsional surface of alkanes and its effect on
molecular simulations of alkanes and a DPPC bilayer. Journal of
Physical Chemistry B. 2005;109(11):5300-11.
Zheng W, Brooks B. Identification of dynamical
correlations within the
myosin motor domain by the normal mode analysis of an elastic network
model. Journal of Molecular Biology. 2005;346(3):745-59.
Stan G, Brooks BR, Lorimer GH, Thirumalai D.
Identifying natural
substrates for chaperonins using a sequence-based approach. Protein
Science. 2005;14(1):193-201.
2000-2004
Chu JW, Brooks BR, Trout BL. Oxidation of
methionine residues in
aqueous solutions: Free methionine and methionine in granulocyte
colony-stimulating factor. Journal of the American Chemical Society.
2004;126(50):16601-7.
Chu JW, Yin J, Brooks BR, Wang DIC, Ricci MS,
Brems DN, Trout BL. A
comprehensive picture of non-site specific oxidation of methionine
residues by peroxides in protein pharmaceuticals. Journal of
Pharmaceutical Sciences. 2004;93(12):3096-102.
Wu X, Brooks BR. β-Hairpin folding mechanism of a
nine-residue peptide
revealed from molecular dynamics simulations in explicit water.
Biophysical Journal. 2004;86(4):1946-58.
Lagüe P, Pastor RW, Brooks BR. Pressure-based
long-range correction
for lennard-jones interactions in molecular dynamics simulations:
Application to alkanes and interfaces. Journal of Physical Chemistry B.
2004;108(1):363-8.
Janezic
D, Brooks BR. Harmonic analysis of large systems. II. Comparison of
different protein models. Journal of Computational Chemistry.
2004;16(12);1543-1553.
Wu X, Chen Y, Brooks BR, Su YA. The local maximum
clustering method and
its application in microarray gene expression data analysis. Eurasip
Journal on Applied Signal Processing. 2004;2004(1):53-63.
Chu JW, Trout BL, Brooks BR. A super-linear
minimization scheme for the
nudged elastic band method. Journal of Chemical Physics.
2003;119(24):12708-17.
Wu X, Brooks BR. Self-guided langevin dynamics
simulation method. Chemical Physics Letters. 2003;381(3-4):512-8.
Tan M-L, Fischer JT, Chandra A, Brooks BR, Ichiye
T. A temperature of
maximum density in soft sticky dipole water. Chemical Physics Letters.
2003;376(5-6):646-52.
Woodcock HL, Hodošček M, Sherwood P, Lee YS,
Schaefer HF, Brooks
BR. Exploring the quantum mechanical/molecular mechanical replica path
method: A pathway optimization of the chorismate to prephenate claisen
rearrangement catalyzed by chorismate mutase. Theoretical Chemistry
Accounts. 2003;109(3):140-8.
Petrella RJ, Andricioaei I, Brooks BR, Karplus M.
An improved method
for nonbonded list generation: Rapid determination of near-neighbor
pairs. Journal of Computational Chemistry. 2003;24(2):222-31.
Stan G, Thirumalai D, Lorimer GH, Brooks BR.
Annealing function of
GroEL: Structural and bioinformatic analysis. Biophysical Chemistry.
2003;100(1-3):453-67.
Wu X, Milne JLS, Borgnia MJ, Rostapshov AV,
Subramaniam S, Brooks BR. A
core-weighted fitting method for docking atomic structures into
low-resolution maps: Application to cryo-electron microscopy. Journal
of Structural Biology. 2003;141(1):63-76.
Das D, Eurenius KP, Billings EM, Sherwood P,
Chatfield DC, Hodoŝĉek
M, Brooks BR. Optimization of quantum mechanical molecular mechanical
partitioning schemes: Gaussian delocalization of molecular mechanical
charges and the double link atom method. Journal of Chemical Physics.
2002;117(23):10534-47.
Lee YS, Worthington SE, Krauss M, Brooks BR.
Reaction mechanism of
chorismate mutase studied by the combined potentials of quantum
mechanics and molecular mechanics. Journal of Physical Chemistry B.
2002;106(46):12059-65.
Milne JLS, Shi D, Rosenthal PB, Sunshine JS,
Domingo GJ, Wu X, Brooks
BR, Perham RN, Henderson R, Subramaniam S. Molecular architecture and
mechanism of an icosahedral pyruvate dehydrogenase complex: A
multifunctional catalytic machine. EMBO Journal. 2002;21(21):5587-98.
Lipsitz RS, Sharma Y, Brooks BR, Tjandra N.
Hydrogen bonding in
high-resolution protein structures: A new method to assess NMR protein
geometry. Journal of the American Chemical Society.
2002;124(35):10621-6.
Wu X, Wang S, Brooks BR. Direct observation of
the folding and
unfolding of a β-hairpin in explicit water through computer simulation.
Journal of the American Chemical Society. 2002;124(19):5282-3.
Dolan EA, Venable RM, Pastor RW, Brooks BR.
Simulations of membranes
and other interfacial systems using P21 and pc periodic boundary
conditions. Biophysical Journal. 2002;82(5):2317-25.
Sharma
Y, Kwon OY, Brooks BR, Tjandra N. An ab initio study of
amide proton shift tensor dependence on local protein structure.
Journal of the American Chemical Society. 2002;124: 327-335.
Speelman B, Brooks BR, Post CB. Molecular
dynamics simulations of human
rhinovirus and an antiviral compound. Biophysical Journal.
2001;80(1):121-9.
Zhou J, Reich S, Brooks BR. Elastic molecular
dynamics with
self-consistent flexible constraints. Journal of Chemical Physics.
2000;112(18):7919-29.
Cheatham
TE , Brooks RB., Kollman PA. Molecular modeling of
nucleic acid structure. in Current Protocols in Nucleic Acid Chemistry.
2000;1:7.5.1-7.5.12. Wiley: New York.
Before 2000
Cheatham TE, Brooks BR. Recent advances in
molecular dynamics
simulation towards the realistic representation of biomolecules in
solution. Theoretical Chemistry Accounts. 1998;99(5):279-88.
Enyedy IJ, Kovach IM, Brooks BR. Alternate
pathways for acetic acid and
acetate ion release from acetylcholinesterase: A molecular dynamics
study. Journal of the American Chemical Society. 1998;120(32):8043-50.
Chatfield DC, Szabo A, Brooks BR. Molecular
dynamics of staphylococcal
nuclease: Comparison of simulation with 15N and 13C NMR relaxation
data. Journal of the American Chemical Society. 1998;120(21):5301-11.
Bogusz S, Cheatham TE, Brooks BR. Removal of
pressure and free
energy artifacts in charged periodic systems via net charge corrections
to the ewald potential. Journal of Chemical Physics.
1998;108(17):7070-84.
Lee YS, Hodoscek M, Brooks BR, Kador PF.
Catalytic mechanism of aldose
reductase studied by the combined potentials of quantum mechanics and
molecular mechanics. Biophysical Chemistry. 1998;70(3):203-16.
Chatfield DC, Eurenius KP, Brooks BR. HIV-1
protease cleavage
mechanism: A theoretical investigation based on classical MD simulation
and reaction path calculations using a hybrid QM/MM potential. Journal
of Molecular Structure: THEOCHEM. 1998;423(1-2):79-92.
Parry CS, Brooks BR, Matsunaga N, Amzel LM.
Structures of some
substituted nitrophenols determined by ab initio computation: On the
origin of heterocliticity in anti-nitrophenol antibodies. Journal of
Molecular Structure: THEOCHEM. 1997;398-399:555-63.
Eurenius KP, Chatfield DC, Brooks BR, Hodoscek M.
Enzyme mechanisms
with hybrid quantum and molecular mechanical potentials. I. theoretical
considerations. International Journal of Quantum Chemistry.
1996;60(6):1189-200.
Feller SE, Pastor RW, Rojnuckarin A, Bogusz S,
Brooks BR. Effect of
electrostatic force truncation on interfacial and transport properties
of water. Journal of Physical Chemistry. 1996;100(42):17011-20.
Bhattacharyya D, Brooks BR, Callahan L.
Positioning of positively
charged residues in the V3 loop correlates with HIV type 1
syncytium-inducing phenotype. AIDS Research and Human Retroviruses.
1996;12(2):83-90.
Steinbach PJ, Brooks BR. Hydrated myoglobin's
anharmonic fluctuations
are not primarily due to dihedral transitions. Proceedings of the
National Academy of Sciences of the United States of America.
1996;93(1):55-9.
Hwang Y, Das R, Saltz J, Hodoscek M, Brooks B.
Parallelizing molecular
dynamics programs for distributed-memory machines. IEEE computational
science & engineering. 1995;2(2):18-29.
Brooks
BR, Janezic D, Karplus M. Harmonic-Analysis of Large System. 1.
Methodology. Journal of Compuational Chemistry. 1995;16(12):1522-42.
Janezic D, Brooks BR. Harmonic analysis of large systems. II. Comparison of different protein models. Journal of Computational Chemistry. 1995;16(12):1543-53.
Janezic D, Venable RM, Brooks BR. Harmonic analysis of large systems. III. Comparison with molecular dynamics. Journal of Computational Chemistry. 1995;16(12):1554-66.
Chatfield DC, Brooks BR. HIV-1 protease cleavage
mechanism elucidated
with molecular dynamics simulation. Journal of the American Chemical
Society. 1995;117(20):5561-72.
Brooks
BR, Janezic D, Karplus, M. Harmonic-Analysis of Large Systems .1.
Methodology. Journal of Computational Chemistry. 1995;16(12):1522-1542.
Durell SR, Brooks BR, Ben-Naim A. Solvent-induced
forces between two
hydrophilic groups. Journal of Physical Chemistry. 1994;98(8):2198-202.
Steingbach PJ, Brooks BR. New Spherical-Cutoff
Methods for Long-Range Forces in Macromolecular Simulation. Journal of
Compuational Chemistry. 1994;15(7):667-683.
Steinbach PJ, Brooks BR. Protein hydration
elucidated by molecular
dynamics simulation. Proceedings of the National Academy of Sciences of
the United States of America. 1993;90(19):9135-9.
Venable RM, Brooks BR, Carson FW. Theoretical
studies of relaxation of
a monomeric subunit of HIV-1 protease in water using molecular
dynamics. Proteins: Structure, Function and Genetics.
1993;15(4):374-84.
Osawa Y, Darbyshire JF, Steinbach PJ, Brooks BR.
Metabolism-based
transformation of myoglobin to an oxidase by BrCCl3 and molecular
modeling of the oxidase form. Journal of Biological Chemistry. 1993;268(4):2953-9.
Chandrasekhar I, Clore GM, Szabo A, Gronenborn
AM, Brooks BR. A 500 ps
molecular dynamics simulation study of interleukin-1β in water.
correlation with nuclear magnetic resonance spectroscopy and crystallography. Journal of Molecular Biology. 1992;226(1):239-50.
Loncharich RJ, Brooks BR, Pastor RW. Langevin
dynamics of peptides: The
frictional dependence of isomerization rates of
N-acetylalanyl-N'-methylamide. Biopolymers. 1992;32(5):523-35.
Loncharich RJ, Brooks BR. Temperature dependence
of dynamics of
hydrated myoglobin. comparison of force field calculations with neutron
scattering data. Journal of Molecular Biology. 1990;215(3):439-55.
Raghunathan G, Seetharamulu P, Brooks BR, Guy HR.
Models of δ-hemolysin
membrane channels and crystal structures. Proteins: Structure, Function
and Genetics. 1990;8(3):213-25.
Weston A, Newman MJ, Mann DL, Brooks BR.
Molecular mechanics and
antibody binding in the structural analysis of polycyclic aromatic
hydrocarbon-diol-epoxide - DNA adducts. Carcinogenesis.
1990;11(5):859-64.
Han K, Syi J, Brooks BR, Ferretti JA. Solution
conformations of the
B-loop fragments of human transforming growth factor α and epidermal
growth factor by 1H nuclear magnetic resonance and restrained molecular
dynamics. Proceedings of the National Academy of Sciences of the United
States of America. 1990;87(7):2818-22.
Pastor RW, Brooks BR, Szabo A.
An analysis of the accuracy of Langevin and molecular dynamics algorithms. Molecular Physics. 1989;65(6):1409-1419.
Loncharich RJ, Brooks BR. The effects of
truncating long-range forces on protein dynamics. Proteins.
1989;6(1):32-45.
Brooks BR, Pastor RW, Carson FW. Theoretically
determined
three-dimensional structure for the repeating tetrapeptide unit of the
circumsporozoite coat protein of the malaria parasite plasmodium
falciparum. Proceedings of the National Academy of Sciences of the
United States of America. 1987;84(13):4470-4.
Post CB, Brooks BR, Karplus M, Dobson CM,
Artymiuk PJ, Cheetham JC,
Phillips DC. Molecular dynamics simulations of native and
substrate-bound lysozyme. A study of the average structures and atomic
fluctuations. Journal of Molecular Biology.
1986;190(3):455-79.
Irikura KK, Tidor B, Brooks BR, Karplus M.
Transition from B to Z DNA:
Contribution of internal fluctuations to the configurational entropy
difference. Science. 1985;229(4713):571-2.
Brooks B, Karplus M. Normal modes for specific
motions of
macromolecules: Application to the hinge-bending mode of lysozyme.
Proceedings of the National Academy of Sciences of the United States of
America. 1985;82(15):4995-9.
Tidor B, Irikura KK, Brooks BR, Karplus M.
Dynamics of DNA oligomers.
Journal of Biomolecular Structure and Dynamics. 1983;1(1):231-52.
Brooks
BR, Bruccoleri RE, Olafson BD, States DJ, Swaminathan S, Karplus, M.
CHARMM - A Program for Macromolecular Energy, Minimization, and
Dynamics Calculations. Journal of Computational Chemistry. 1983;
4(2):187-217.
Brooks B, Karplus M. Harmonic dynamics of
proteins: Normal modes and
fluctuations in bovine pancreatic trypsin inhibitor. Proceedings of the
National Academy of Sciences of the United States of America.
1983;80(21 I):6571-5.
Trenary M, Casida ME, Brooks BR, Schaefer HF.
Three isomers of the
al-C2H2 system [33]. Journal of the American Chemical Society.
1979;101(6):1638-9.
Brooks BR, Schaefer HF. Sudden polarization:
Pyramidalization of
twisted ethylene. Journal of the American Chemical Society.
1979;101(2):307-11.
Brooks BR, Laidig WD, Saxe P, Goddard JD,
Yamaguchi Y, Schaefer HF. Analytic gradients from correlated wave
functions via the two-particle density matrix and the unitary group
approach. The Journal of Chemical Physics. 1980;72(8):4652-4653.
Brooks
BR, Schaefer, HF. Graphical Unitary Group-Approach to the
Electron Correlation Problem - Methods and Preliminary
Applications. Journal of Chemical Physics. 1979;70(11):5092-5106.