whitead's library 244 articles Export

	Hydration of Amino Acid Side Chains: Nonpolar and Electrostatic Contributions Calculated from Staged Molecular Dynamics Free Energy Simulations with Explicit Water Molecules [My Copy] The Journal of Physical Chemistry B, Vol. 108, No. 42. (1 October 2004), pp. 16567-16576. by Yuqing Deng, Benoit Roux posted to adhesion by whitead on 2009-11-06 16:16:46 as along with 1 group Jiang Research Group
	Cloning of Pseudomonas aeruginosa algG, which controls alginate structure. [My Copy] J. Bacteriol., Vol. 172, No. 6. (1 June 1990), pp. 2894-2900. by C. E. Chitnis, D. E. Ohman posted to adhesion by whitead on 2009-11-06 15:55:42 as along with 1 group Jiang Research Group
	Saccharides cross-reactive with Bacillus anthracis spore glycoprotein as an anthrax vaccine component [My Copy] Proceedings of the National Academy of Sciences, Vol. 105, No. 25. (24 June 2008), pp. 8709-8712. by Joanna Kubler-Kielb, Evgeny Vinogradov, Haijing Hu, Stephen H. Leppla, John B. Robbins, Rachel Schneerson posted to adhesion by whitead on 2009-11-06 15:54:20 as along with 1 group Jiang Research Group
	Specific Molecular Recognition and Nonspecific Contributions to Bacterial Interaction Forces [My Copy] Appl. Environ. Microbiol., Vol. 74, No. 9. (1 May 2008), pp. 2559-2564. by Henk J. Busscher, Willem Norde, Henny C. van der Mei posted to adhesion by whitead on 2009-11-06 15:47:45 as along with 1 person and 1 group bobturner Jiang Research Group
	Mesoscopic Simulation of Cell Membrane Damage, Morphology Change and Rupture by Nonionic Surfactants [My Copy] Vol. 81, No. 2. (1 August 2001), pp. 725-736. by R. D. Groot, K. L. Rabone posted to adhesion by whitead on 2009-11-06 15:44:06 as along with 1 group Jiang Research Group
	Quantum-Chemical Descriptors in QSAR/QSPR Studies [My Copy] Chemical Reviews, Vol. 96, No. 3. (1 January 1996), pp. 1027-1044. by Mati Karelson, Victor S. Lobanov, Alan R. Katritzky posted to qspr qsar onr_proposal by whitead on 2009-11-05 18:50:06 as along with 1 group Jiang Research Group
	Slightly Viscous Amino Acid Ionic Liquids: Synthesis, Properties, and Calculations [My Copy] The Journal of Physical Chemistry B, Vol. 0, No. 0. (0000) by Ling He, Guo-Hong Tao, Damon A. Parrish, Jean’ne M. Shreeve posted to paper1 ionic_liquids glycine dmg by whitead on 2009-10-28 17:03:45 as along with 1 group Jiang Research Group
	Clustering of Glycine Molecules in Aqueous Solution Studied by Molecular Dynamics Simulation [My Copy] The Journal of Physical Chemistry B, Vol. 112, No. 24. (1 June 2008), pp. 7280-7288. by Said Hamad, Colan E. Hughes, Catlow, Kenneth D. M. Harris posted to zwitterion prelim molecular_dynamics md glyine glycine_dimer glycine by whitead on 2009-10-26 06:13:40 as along with 1 group Jiang Research Group
	Glycine Exists Mainly as Monomers, Not Dimers, in Supersaturated Aqueous Solutions: Implications for Understanding Its Crystallization and Polymorphism [My Copy] Journal of the American Chemical Society, Vol. 130, No. 42. (22 October 2008), pp. 13973-13980. by Jun Huang, Thomas C. Stringfellow, Lian Yu posted to zwitterion prelim nmr glycine_dimer glycine by whitead on 2009-10-26 06:13:30 as along with 1 group Jiang Research Group
	Rational Design of Solution Additives for the Prevention of Protein Aggregation [My Copy] Vol. 87, No. 3. (1 September 2004), pp. 1631-1639. by Brian M. Baynes, Bernhardt L. Trout posted to protein_aggregation protein-protein prelim by whitead on 2009-10-26 04:03:16 as along with 1 group Jiang Research Group
	A Helix Propensity Scale Based on Experimental Studies of Peptides and Proteins [My Copy] Vol. 75, No. 1. (1 July 1998), pp. 422-427. by C. Nick Pace, J. Martin Scholtz posted to protein_design prelim amin_acids by whitead on 2009-10-19 21:00:30 as along with 1 group Jiang Research Group
	Molecular Dynamics From Classical To Quantum Methods [My Copy] (1999) by Perla B. Balbuena, Jorge M. Seminario posted to prelim by whitead on 2009-10-19 20:55:26 as along with 1 group Jiang Research Group
	UCSF Chimera--a visualization system for exploratory research and analysis. [My Copy] Journal of computational chemistry, Vol. 25, No. 13. (October 2004), pp. 1605-1612. by Eric F. Pettersen, Thomas D. Goddard, Conrad C. Huang, et al.Gregory S. Couch, Daniel M. Greenblatt, Elaine C. Meng, Thomas E. Ferrin posted to prelim chimera by whitead on 2009-10-19 20:49:47 as along with 8 people and 3 groups nickolay robert A_Coletta_Thesis happy_manatee sobolevnrm saunders sjanusz dna Jiang Research Group Structural Biology Group TorVergata baker-group
	An approach to computing electrostatic charges for molecules [My Copy] Journal of Computational Chemistry, Vol. 5, No. 2. (1984), pp. 129-145. by U. Chandra Singh, Peter A. Kollman posted to partial_charges paper1 atomic_charges by whitead on 2009-10-19 05:25:50 as along with 4 people and 1 group pavanghatty tovrstra dfgreen kimikazu Jiang Research Group
	Quantum Mechanical Continuum Solvation Models [My Copy] Chemical Reviews, Vol. 105, No. 8. (1 August 2005), pp. 2999-3094. by Jacopo Tomasi, Benedetta Mennucci, Roberto Cammi posted to quantum_solvation paper1 gaussian by whitead on 2009-10-19 05:24:56 as along with 2 people and 1 group flbarroso ucbcjbm Jiang Research Group
	Introduction to Modern Statistical Mechanics. [My Copy] (1987) by David Chandler posted to paper1 by whitead on 2009-10-18 21:19:36 as along with 1 group Jiang Research Group
	VMD: Visual molecular dynamics [My Copy] Journal of Molecular Graphics, Vol. 14, No. 1. (February 1996), pp. 33-38. by W. Humphrey posted to vmd paper1 by whitead on 2009-10-18 19:06:01 as along with 6 people and 1 group csrocha r2s2 pavanghatty choonpeng RamuAnandakrishnan tji Jiang Research Group
	P<FONT SIZE='-2'>ACKMOL</FONT>: A package for building initial configurations for molecular dynamics simulations [My Copy] Journal of Computational Chemistry, Vol. 30, No. 13. (2009), pp. 2157-2164. by L. Martínez, R. Andrade, E. G. Birgin, J. M. Martínez posted to paper1 packmol molecular_dynamics by whitead on 2009-10-18 19:01:35 as along with 2 people and 1 group klexa middledomain Jiang Research Group
	Fast Parallel Algorithms for Short-Range Molecular Dynamics [My Copy] Journal of Computational Physics, Vol. 117, No. 1. (1 March 1995), pp. 1-19. by S. Plimpton posted to prelim paper1 molecular_dynamics lammps by whitead on 2009-10-18 19:00:03 as along with 4 people and 1 group cjryan ashaytan3 gferencz jheco Jiang Research Group
	Solvent Composition and Viscosity Effects on the Kinetics of CO Binding to Horse Myoglobin† [My Copy] Biochemistry, Vol. 37, No. 2. (1 January 1998), pp. 717-733. by Thomas Kleinert, Wolfgang Doster, Harald Leyser, Winfried Petry, Veronika Schwarz, Marcus Settles posted to paper1 kinetics enzyme by whitead on 2009-10-18 18:48:01 as along with 1 group Jiang Research Group
	Free Energy Landscapes of Encounter Complexes in Protein-Protein Association [My Copy] Biophysical Journal, Vol. 76, No. 3. (March 1999), pp. 1166-1178. by C. Camacho posted to protein-protein paper1 hydration by whitead on 2009-10-18 18:43:38 as along with 4 people and 1 group flbarroso ras bicko dgront Jiang Research Group
	Thermoprotection by glycine betaine and choline [My Copy] Microbiology, Vol. 145, No. 9. (1 September 1999), pp. 2543-2548. by Teresa Caldas, Nathalie Demont-Caulet, Alexandre Ghazi, Gilbert Richarme posted to protein_aggregation paper1 glycine_betaine by whitead on 2009-10-18 18:34:16 as along with 1 group Jiang Research Group
	Ultralow Fouling and Functionalizable Surface Chemistry Based on a Zwitterionic Polymer Enabling Sensitive and Specific Protein Detection in Undiluted Blood Plasma [My Copy] Analytical Chemistry, Vol. 80, No. 20. (15 October 2008), pp. 7894-7901. by Hana Vaisocherová, Wei Yang, Zheng Zhang, et al.Zhiqiang Cao, Gang Cheng, Marek Piliarik, Jiří Homola, Shaoyi Jiang posted to zwitterion paper1 nonfouling by whitead on 2009-10-18 18:18:18 as along with 1 group Jiang Research Group
	Strong Repulsive Forces between Protein and Oligo (Ethylene Glycol) Self-Assembled Monolayers: A Molecular Simulation Study [My Copy] Biophysical Journal, Vol. 89, No. 1. (July 2005), pp. 158-166. by J. Zheng posted to paper1 nonfouling molecular_dynamics by whitead on 2009-10-18 18:16:29 as along with 1 group Jiang Research Group
	Protein Adsorption on Oligo(ethylene glycol)-Terminated Alkanethiolate Self-Assembled Monolayers: The Molecular Basis for Nonfouling Behavior [My Copy] The Journal of Physical Chemistry B, Vol. 109, No. 7. (1 February 2005), pp. 2934-2941. by Lingyan Li, Shengfu Chen, Jie Zheng, Buddy D. Ratner, Shaoyi Jiang posted to peg paper1 nonnfouling by whitead on 2009-10-18 18:12:30 as along with 1 person and 1 group sjanusz Jiang Research Group
	Functionalizable surface platform with reduced nonspecific protein adsorption from full blood plasma—Material selection and protein immobilization optimization [My Copy] Biosensors and Bioelectronics, Vol. 24, No. 7. (15 March 2009), pp. 1924-1930. by Hana Vaisocherová, Zheng Zhang, Wei Yang, et al.Zhiqiang Cao, Gang Cheng, Allen D. Taylor, Marek Piliarik, Jiří Homola, Shaoyi Jiang posted to paper1 nonfouling jgroup by whitead on 2009-10-18 17:54:26 as along with 1 group Jiang Research Group
	Hydration of “Nonfouling” Functional Groups [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 1. (8 January 2009), pp. 197-201. by Jason C. Hower, Matthew T. Bernards, Shengfu Chen, Heng-Kwong Tsao, Yu-Jane Sheng, Shaoyi Jiang posted to paper1 molecular_dynamics hydration by whitead on 2009-10-18 17:45:10 as along with 1 group Jiang Research Group
	Characterization and Optimization of Peptide Arrays for the Study of Epitope−Antibody Interactions Using Surface Plasmon Resonance Imaging [My Copy] Analytical Chemistry, Vol. 74, No. 20. (1 October 2002), pp. 5161-5168. by Greta J. Wegner, Hye J. Lee, Robert M. Corn posted to spr prelim peptide_library peptide_array by whitead on 2009-10-14 20:59:39 as along with 1 group Jiang Research Group
	Differential adhesion of amino acids to inorganic surfaces [My Copy] Proceedings of the National Academy of Sciences of the United States of America, Vol. 102, No. 22. (31 May 2005), pp. 7817-7822. by R. L. Willett, K. W. Baldwin, K. W. West, L. N. Pfeiffer posted to prelim by whitead on 2009-10-14 20:56:09 as
	Interactions of the Osmolyte Glycine Betaine with Molecular Surfaces in Water: Thermodynamics, Structural Interpretation, and Prediction of m-Values [My Copy] Biochemistry, Vol. 48, No. 43. (3 November 2009), pp. 10372-10379. by Michael W. Capp, Laurel M. Pegram, Ruth M. Saecker, et al.Megan Kratz, Demian Riccardi, Timothy Wendorff, Jonathan G. Cannon, M. Thomas Record posted to water paper1 hydration glycine_betaine by whitead on 2009-10-09 23:54:48 as along with 1 person and 1 group qshao Jiang Research Group
	Hydration Water Dynamics Near Biological Interfaces† [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 13. (2 April 2009), pp. 4082-4092. by Margaret E. Johnson, Cecile Malardier-Jugroot, Rajesh K. Murarka, Teresa Head-Gordon posted to polarizable_molecular_dynamics paper1 molecular_dynamics hydration by whitead on 2009-10-01 21:11:09 as along with 5 people and 2 groups willard flbarroso Lombardo_7 kvilonen sobolevnrm Jiang Research Group baker-group
	Computational Investigation of the First Solvation Shell Structure of Interfacial and Bulk Aqueous Chloride and Iodide Ions† [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 13. (2 April 2009), pp. 4141-4146. by Collin D. Wick, Sotiris S. Xantheas posted to paper1 molecular_dynamics ion_hydration hydration by whitead on 2009-10-01 21:10:48 as along with 1 person and 1 group flbarroso Jiang Research Group
	Solvation Dynamics of Model Peptides Probed by Terahertz Spectroscopy. Observation of the Onset of Collective Network Motions [My Copy] Journal of the American Chemical Society, Vol. 131, No. 10. (18 March 2009), pp. 3752-3755. by Benjamin Born, Hermann Weingärtner, Erik Bründermann, Martina Havenith posted to peptide_solvation paper1 hydration by whitead on 2009-10-01 18:34:56 as along with 1 person and 1 group kafuitay Jiang Research Group
	Probability Distributions of Hydration Water Molecules around Polar Protein Atoms Obtained by a Database Analysis [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 32. (13 August 2009), pp. 11274-11292. by Daisuke Matsuoka, Masayoshi Nakasako posted to water_slaving protein pdb paper1 hydration by whitead on 2009-10-01 18:13:12 as along with 1 group Jiang Research Group
	Zwitterionic SAMs that Resist Nonspecific Adsorption of Protein from Aqueous Buffer [My Copy] Langmuir, Vol. 17, No. 9. (1 May 2001), pp. 2841-2850. by R. Erik Holmlin, Xiaoxi Chen, Robert G. Chapman, Shuichi Takayama, George M. Whitesides posted to spr sam paper1 nonfouling by whitead on 2009-09-30 20:48:08 as along with 1 group Jiang Research Group
	Glycine betaine accumulation and induction of cold tolerance in strawberry (Fragaria X ananassa Duch.) plants [My Copy] Plant Science, Vol. 148, No. 2. (29 October 1999), pp. 175-183. by C. Rajashekar posted to paper1 glycine_betain applications by whitead on 2009-09-30 18:44:14 as along with 1 group Jiang Research Group
	Osmoprotectants and cryoprotectants for Listeria monocytogenes [My Copy] Letters in Applied Microbiology, Vol. 30, No. 1. (2000), pp. 23-27. by D. O. Bayles, B. J. Wilkinson posted to tmg paper1 glycine_betain applications by whitead on 2009-09-30 18:41:57 as along with 1 person and 1 group qshao Jiang Research Group
	Growth of Lactococcus lactis strains at low water activity: correlation with the ability to accumulate glycine betaine [My Copy] International Journal of Food Microbiology, Vol. 55, No. 1-3. (10 April 2000), pp. 127-131. by J. O'Callaghan posted to tmg paper1 glycine_betaine applications by whitead on 2009-09-30 18:39:38 as along with 1 group Jiang Research Group
	On the Stability of Amino Acid Zwitterions in the Gas Phase: The Influence of Derivatization, Proton Affinity, and Alkali Ion Addition [My Copy] Journal of the American Chemical Society, Vol. 122, No. 14. (1 April 2000), pp. 3458-3464. by Thomas Wyttenbach, Matthias Witt, Michael T. Bowers posted to zwitterions paper1 dmg by whitead on 2009-09-30 18:33:05 as along with 1 group Jiang Research Group
	Water and Alanine: From Puddles(32) to Ponds(49) [My Copy] The Journal of Physical Chemistry B, Vol. In press, No. 43. (29 October 2009), pp. 14413-14420. by Jonathan M. Mullin, Mark S. Gordon posted to solvation_energy qm paper1 by whitead on 2009-09-30 02:35:46 as along with 2 people and 1 group carlosjavierna qshao Jiang Research Group
	Structural properties of water: Comparison of the SPC, SPCE, TIP4P, and TIP5P models of water [My Copy] The Journal of Chemical Physics, Vol. 123, No. 10. (2005), 104501. by Jan Zielkiewicz posted to water_struicture water tip4p spc paper1 by whitead on 2009-09-24 20:13:28 as along with 1 group Jiang Research Group
	Angular geometries and other properties of hydrogen-bonded dimers: a simple electrostatic interpretation of the success of the electron-pair model [My Copy] Chem. Soc. Rev., Vol. 16 (1987), pp. 467-498. by A. C. Legon, D. J. Millen posted to paper1 hydrogen_bond definition by whitead on 2009-09-24 20:10:17 as along with 1 group Jiang Research Group
	Transport properties of water at functionalized molecular interfaces [My Copy] The Journal of Chemical Physics, Vol. 131, No. 12. (2009), 125102. by Jun Feng, Ka Y. Wong, Kippi Dyer, B. Montgomery Pettitt posted to water transport paper1 diffusion by whitead on 2009-09-24 16:57:41 as along with 1 person and 1 group dlimmer Jiang Research Group
	No Electron Left Behind: A Rule-Based Expert System To Predict Chemical Reactions and Reaction Mechanisms [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 9. (28 September 2009), pp. 2034-2043. by Jonathan H. Chen, Pierre Baldi posted to reaction_prediction by whitead on 2009-09-22 01:28:02 as along with 2 people and 1 group zimbo1 npt11tpn Jiang Research Group
	A Model-Based Ensembling Approach for Developing QSARs [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 8. (24 August 2009), pp. 1857-1865. by Qianyi Zhang, Jacqueline M. Hughes-Oliver, Raymond T. Ng posted to qsar by whitead on 2009-09-22 01:27:49 as along with 1 group Jiang Research Group
	Exhaustive QSPR Studies of a Large Diverse Set of Ionic Liquids: How Accurately Can We Predict Melting Points? [My Copy] Journal of Chemical Information and Modeling, Vol. 47, No. 3. (1 May 2007), pp. 1111-1122. by Alexandre Varnek, Natalia Kireeva, Igor V. Tetko, Igor I. Baskin, Vitaly P. Solov'ev posted to qsar ionic_liquids by whitead on 2009-09-22 01:27:33 as along with 4 people and 2 groups igbaskin marcou daevans nigelsim Jiang Research Group Cheminformatics
	How hydrophobic hydration responds to solute size and attractions: Theory and simulations [My Copy] The Journal of Chemical Physics, Vol. 131, No. 11. (2009), 115102. by Manoj V. Athawale, Sumanth N. Jamadagni, Shekhar Garde posted to paper1 hydration_metric hydration by whitead on 2009-09-18 09:04:45 as along with 1 person and 1 group dlimmer Jiang Research Group
	Comparison of three enveloping distribution sampling Hamiltonians for the estimation of multiple free energy differences from a single simulation [My Copy] Journal of Computational Chemistry, Vol. 30, No. 11. (2009), pp. 1664-1679. by Clara D. Christ, Wilfred F. Van Gunsteren posted to free_energy_difference free_energy by whitead on 2009-09-16 22:20:02 as along with 1 group Jiang Research Group
	Covalent hydration energies for purine analogs by quantum chemical methods [My Copy] Journal of Computational Chemistry, Vol. 9999, No. 9999. (2009), NA. by Selina C. Wang, Peter A. Beal, Dean J. Tantillo posted to free_energy covalent_hydration by whitead on 2009-09-16 22:16:44 as along with 1 group Jiang Research Group
	Stability of the hydration layer of tropocollagen: A QM study [My Copy] Journal of Computational Chemistry, Vol. 9999, No. 9999. (2009), NA. by Vill&odblac; K. Pálfi, András Perczel posted to water_structure qm by whitead on 2009-09-16 22:05:24 as along with 1 group Jiang Research Group

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water	83
paper1	76
molecular	69
dynamics	59
structure	57
hydration	24
field	20
force	20
beta-sheets	18
simulation	14
recognition	12
qm	11
prelim	10
amyloid	9
md	9
nmr	9
tmao	9
experiment	8
molecular_dynamics	8
solvation	8
adhesion	7
protein	7
proteins	7
2b6rvptx	6
energy	6
experimental	6
free	6
glycine	6
interface	6
polarizable	6
0mgmezxr	5
enzyme	5
ijgzisa	5
interop	5
nonfouling	5
peptide_library	5
qmmm	5
cholera	4
cpmd	4
mechanics	4
mmqm	4
model	4
neutron	4
peptides	4
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quantum	4
review	4
scattering	4
self-assembly	4
toxin	4
zwitterion	4
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design	3
diffusion	3
dmg	3
docking	3
femtosecond	3
glycine_betaine	3
gromos	3
latour	3
meta-research	3
parameterization	3
parameters	3
replica-exchange	3
spr	3
sugar	3
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agent	2
alanine	2
chemistry	2
compass	2
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dna	2
electron-hamiltonian	2
entropy	2
free_energy	2
glycine_betain	2
glycine_dimer	2
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hydrogel	2
ionic_liquids	2
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osmolytes	2
peg	2
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protein-protein	2
tip4p	2
tmg	2
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ai	1
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chimera	1
classification_problem	1
comparison	1
conformation	1
coordinates	1
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covalent_hydration	1
definition	1
development	1
dye	1
encad	1
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feature_detection	1
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ftir	1
fuctionalization	1
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glyine	1
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onr_proposal	1
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path	1
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peptide_array	1
peptide_screening	1
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peptide_solvation	1
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pimd	1
pka	1
polarizable_molecular_dynamics	1
protein_design	1
proton_transfer	1
q-chem	1
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quantum_solvation	1
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reaction_prediction	1
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tempering	1
tetrahedral	1
translational	1
transport	1
vmd	1
water_slaving	1
water_structure	1
water_struicture	1
zwitterions	1

whitead's library 244 articles Export

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