| Faculty of Engineering and Natural Sciences

Canan Atılgan Faculty of Engineering and Natural Sciences Faculty Member (216) 483 9523 cananatilgansabanciunivedu

Personal Web

http://people.sabanciuniv.edu/canan

Jobs

Faculty Member

Education

B.Sc., M.Sc., and Ph.D. in Chemical Engineering, Bogazici University, 1991, 1993, and 1996, respectively.

Areas of Interest

Polymer and protein dynamics; theoretical and computational investigation of complex molecular systems; conformational multiplicity

Memberships

• Science Academy, Istanbul (2012 – ) • American Chemical Society (2000 – ) • Biophysical Society (2020 – ) • Turkish Biophysical Society (2001 – ) • Protein Society (2001 – 2008) • International Society for Computational Biology (2004 – 2008) • System Dynamics Society (2007) • Complex Systems Society (2007 – 2008)

Çetin, Ebru and Güçlü, Tandaç Fürkan and Kantarcıoğlu, Işık and Gaszek, Ilona K. and Toprak, Erdal and Atılgan, Ali Rana and Dedeoglu, Burcu and Atılgan, Canan (2023) "Kinetic barrier to enzyme inhibition is manipulated by dynamical local interactions in E. coli DHFR", Journal of Chemical Information and Modeling, Vol.63, No.15, 4839-4849 (SCI)

Alhamwi, Almotasem Belah and Atılgan, Canan and Sensoy, Ozge (2023) "Nonlocal effects of antibiotic-resistance-causing mutations reveal an alternative region for targeting on FtsW-penicillin-binding protein 3 complex of haemophilus influenzae", Journal of Chemical Information and Modeling, Vol.63, No.10, 3094-3104 (SCI)

Liu, Gökşin and Ekmen, Erhan and Jalalypour, Farzaneh and Mertens, Haydyn D. T. and Jeffries, Cy M. and Svergun, Dmitri and Atılgan, Ali Rana and Atılgan, Canan and Sayers, Zehra (2023) "Conformational multiplicity of bacterial ferric binding protein revealed by small angle x-ray scattering and molecular dynamics calculations", Journal of Chemical Physics, Vol.158, No.8 (SCI)

Çetin, Ebru and Atılgan, Ali Rana and Atılgan, Canan (2022) "DHFR mutants modulate their synchronized dynamics with the substrate by shifting hydrogen bond occupancies", Journal of Chemical Information and Modeling, Vol.62, No.24, 6715-6726 (SCI)

Ilter, Metehan and Kasmer, Ramazan and Jalalypour, Farzaneh and Atılgan, Canan and Topcu, Ozan and Karakas, Nihal and Sensoy, Özge (2022) "Inhibition of mutant RAS-RAF interaction by mimicking structural and dynamic properties of phosphorylated RAS", eLife, Vol.11 (SCI)

Fındık, Başak Koca and Çilesiz, Umut and Bali, Semiha Kevser and Atılgan, Canan and Aviyente, Viktorya and Dedeoğlu, Burcu (2022) "Investigation of iron release from the N- and C-lobes of human serum transferrin by quantum chemical calculations", Organic and Biomolecular Chemistry, Vol.20, No.44, 8766-8774 (SCI)

Piepoli, Sofia and Barakat, Sarah Mohammed Mohammed and Noğay, Liyne and Şimşek, Büşra and Akköse, Ümit and Taşkıran, Hakan and Tolay, Nazife and Gezen, Melike and Yeşilada, Canberk Yarkın and Tuncay, Mustafa and Adebali, Ogün and Atılgan, Canan and Erman, Batu (2022) "Sibling rivalry among the ZBTB transcription factor family: homodimers versus heterodimers", Life Science Alliance, Vol.5, No.11 (SCI)

Atılgan, Ali Rana and Atılgan, Canan (2022) "Computational strategies for protein conformational ensemble detection", Current Opinion in Structural Biology, Vol.72, 79-87 (SCI)

Burak Okan, Osman and Turgut, Deniz and Atılgan, Canan and Atılgan, Ali Rana and Ozisik, Rahmi (2022) "Could network structures generated with simple rules imposed on a cubic lattice reproduce the structural descriptors of globular proteins?", Journal of Complex Networks, Vol.10, No.1 (SCI)

Manna, Madhu Sudan and Tamer, Yusuf Talha and Gaszek, Ilona and Poulides, Nicole and Ahmed, Ayesha and Wang, Xiaoyu and Toprak, Furkan C.R. and Woodard, Da Nae R. and Koh, Andrew Y. and Williams, Noelle S. and Borek, Dominika and Atılgan, Ali Rana and Hulleman, John D. and Atılgan, Canan and Tambar, Uttam and Toprak, Erdal (2021) "A trimethoprim derivative impedes antibiotic resistance evolution", Nature Communications, Vol.12, No.1 (SCI)

Güçlü, Tandaç Fürkan and Atılgan, Ali Rana and Atılgan, Canan (2021) "Dynamic community composition unravels allosteric communication in pdz3", Journal of Physical Chemistry B, Vol.125, No.9, 2266-2276 (SCI)

Güçlü, Tandaç Fürkan and Kocatuğ, Nazlı and Atılgan, Ali Rana and Atılgan, Canan (2021) "N-terminus of the third PDZ domain of PSD-95 orchestrates allosteric communication for selective ligand binding", Journal of Chemical Information and Modeling, Vol.61, No.1, 347-357 (SCI)

Abdizadeh, Haleh and Jalalypour, Farzaneh and Atılgan, Ali Rana and Atılgan, Canan (2020) "A coarse-grained methodology identifies intrinsic mechanisms that dissociate interacting protein pairs", Frontiers in Molecular Biosciences, Vol.7 (SCI)

Jalalypour, Farzaneh and Sensoy, Ozge and Atılgan, Canan (2020) "Perturb-scan-pull: a novel method facilitating conformational transitions in proteins", Journal of Chemical Theory and Computation, Vol.16, No.6, 3825-3841 (SCI)

Piepoli, Sofia and Alt, Aaron Oliver and Atılgan, Canan and Mancini, Erika Jazmin and Erman, Batu (2020) "Structural analysis of the PATZ1 BTB domain homodimer", Acta Crystallographica Section D: Structural Biology, Vol.76, 581-593 (SCI, CPCI-S)

Seviniş Özbulut, Emine Billur and Seven, Merve Senem and Bilge, Kaan and Akkaş Mohammadmoradi, Tuğçe and Taş, Cüneyt Erdinç and Yıldız, Burçin and Atılgan, Canan and Menceloğlu, Yusuf Z. and Ünal, Serkan (2020) "Blends of highly branched and linear poly(arylene ether sulfone)s: multiscale effect of the degree of branching on the morphology and mechanical properties", Polymer, Vol.188 (SCI)

Tamer, Yusuf Talha and Gazsek, Ilona K. and Abdizadeh, Haleh and Batur, Tuğçe and Reynolds, Kimberly and Atılgan, Ali Rana and Atılgan, Canan and Toprak, Erdal (2019) "High-order epistasis in catalytic power of dihydrofolate reductase gives rise to a rugged fitness landscape in the presence of trimethoprim selection", Molecular Biology and Evolution, Vol.36, No.7, 1533-1550 (SCI)

Seven, Merve Senem and Oğuz, Oğuzhan and Menceloğlu, Yusuf Z. and Atılgan, Canan (2019) "Tuning interaction parameters of thermoplastic polyurethanes in a binary solvent to achieve precise control over microphase separation", Journal of Chemical Information and Modeling (SI), Vol.59, No.5, 1946-1956 (SCI)

Bülbül, Gonca and Liu, Gökşin and Vithalapur, Namrata Rao and Atılgan, Canan and Sayers, Zehra and Pourmand, Nader (2019) "Employment of iron-binding protein from Haemophilus influenzae in functional nanopipettes for iron monitoring", ACS Chemical Neuroscience (SI), Vol.10, No.4, 1970-1977 (SCI)

Ross, Caroline and Nizami, Bilal and Glenister, Michael and Amamuddy, Olivier Sheik and Atılgan, Ali Rana and Atılgan, Canan and Bishop, Özlem Tastan (2018) "MODE-TASK: large-scale protein motion tools", Bioinformatics, Vol.34, No.21, 3759-3763 (SCI)

Penkler, David L. and Atılgan, Canan and Taştan Bishop, Özlem (2018) "Allosteric modulation of human Hsp90α conformational dynamics", Journal of Chemical Information and Modeling, Vol.58, No.2, 383-404 (SCI)

Ross, Caroline Jane and Atılgan, Ali Rana and Taştan Bishop, Özlem and Atılgan, Canan (2018) "Unraveling the motions behind Enterovirus 71 uncoating", Biophysical Journal, Vol.114, No.4, 822-838 (SCI)

Abdizadeh, Haleh and Atılgan, Ali Rana and Atılgan, Canan and Dedeoğlu, Burcu (2017) "Computational approaches for deciphering the equilibrium and kinetic properties of iron transport proteins", Metallomics, Vol.9, No.11, 1513-1533 (SCI)

Avaz, Merve Senem and Oğuz, Oğuzhan and Kurt, Hasan and Menceloğlu, Yusuf Z. and Atılgan, Canan (2017) "Soft segment length controls morphology of poly(ethylene oxide) based segmented poly(urethane-urea) copolymers in a binary solvent", Computational Materials Science, Vol.138, 58-69 (SCI)

Brown, David K. and Penkler, David L. and Amamuddy, Olivier Sheik and Ross, Caroline and Atılgan, Ali Rana and Atılgan, Canan and Bishop, Özlem Taştan (2017) "MD-TASK: a software suite for analyzing molecular dynamics trajectories", Bioinformatics, Vol.33, No.17, 2768-2771 (SCI)

Penkler, David and Şensoy, Özge and Atılgan, Canan and Tastan Bishop, Özlem (2017) "Perturbation-response scanning reveals key residues for allosteric control in Hsp70", Journal of Chemical Information and Modeling, Vol.57, No.6, 1359-1374 (SCI)

Abdizadeh, Haleh and Atılgan, Ali Rana and Atılgan, Canan (2017) "Mechanisms by which salt concentration moderates the dynamics of human serum transferrin", Journal of Physical Chemistry B, Vol.121, No.18, 4778-4789 (SCI)

Abdizadeh, Haleh and Tamer, Yusuf Talha and Acar, Ömer and Toprak, Erdal and Atılgan, Ali Rana and Atılgan, Canan (2017) "Increased substrate affinity in the escherichia coli L28R dihydrofolate reductase mutant causes trimethoprim resistance", Physical Chemistry Chemical Physics, Vol.19, No.18, 11416-11428 (SCI)

Furuncuoğlu Özaltın, Tuğba and Aviyente, Viktorya and Atılgan, Canan and Demirel, Levent (2017) "Multiscale modeling of poly(2-isopropyl-2-oxazoline) chains in aqueous solution", European Polymer Journal, Vol.88, 594-604 (SCI)

Özden-Yenigün, Elif and Atılgan, Canan and Elliott, James A. (2017) "Multi-scale modelling of carbon nanotube reinforced crosslinked interfaces", Computational Materials Science, Vol.129, 279-289 (SCI)

Şensoy, Özge and Atılgan, Ali Rana and Atılgan, Canan (2017) "FbpA iron storage and release are governed by periplasmic microenvironments", Physical Chemistry Chemical Physics, Vol.19, No.8, 6064-6075 (SCI)

Abdizadeh, Haleh and Atılgan, Canan (2016) "Predicting long term cooperativity and specific modulators of receptor interactions in human transferrin from dynamics within a single microstate", Physical Chemistry Chemical Physics, Vol.18, No.11, 7916-7926 (SCI)

Abdizadeh, Haleh and Güven, Gökçe and Atılgan, Ali Rana and Atılgan, Canan (2015) "Perturbation response scanning specifies key regions in subtilisin serine protease for both function and stability", Journal of Enzyme Inhibition and Medicinal Chemistry, Vol.30, No.6, 867-873 (SCI)

Özbaykal, Gizem and Atılgan, Ali Rana and Atılgan, Canan (2015) "In silico mutational studies of Hsp70 disclose sites with distinct functional attributes", Proteins: Structure, Function and Bioinformatics, Vol.83, No.11, 2077-2090 (SCI)

Abdizadeh, Haleh and Atılgan, Ali Rana and Atılgan, Canan (2015) "Detailed molecular dynamics simulations of human transferrin provide insights into iron release dynamics at serum and endosomal pH", Journal of Biological Inorganic Chemistry, Vol.20, No.4, 705-718 (SCI)

Güven, Gökçe and Atılgan, Ali Rana and Atılgan, Canan (2014) "Protonation states of remote residues affect binding-release dynamics of the ligand but not the conformation of apo ferric binding protein", Journal of Physical Chemistry B, Vol.118, No.40, 11677-11687 (SCI)

Aykut, Ayşe Özlem and Atılgan, Ali Rana and Atılgan, Canan (2013) "Designing molecular dynamics simulations to shift populations of the conformational states of calmodulin", PLoS Computational Biology, Vol.9, No.12 (SCI)

Özden-Yenigün, Elif and Şimşek, Eren and Menceloğlu, Yusuf Z. and Atılgan, Canan (2013) "Molecular basis for solvent dependent morphologies observed on electrosprayed surfaces", Physical Chemistry Chemical Physics, Vol.15, No.41, 17862-17872 (SCI)

Atılgan, Canan and İnanç, İbrahim and Atılgan, Ali Rana (2012) "On modifying properties of polymeric melts by nanoscopic particles", Journal of Polymer Science Part B: Polymer Physics, Vol.50, No.23, 1653-1662 (SCI)

Atılgan, Ali Rana and Atılgan, Canan (2012) "Local motifs in proteins combine to generate global functional moves", Briefings in Functional Genomics (Sl), Vol.11, No.6, 479-488 (SCI)

Negi, Sunita and Aykut, Ayşe Özlem and Atılgan, Ali Rana and Atılgan, Canan (2012) "Calmodulin readily switches conformation upon protonating high pK(a) acidic residues", Journal of Physical Chemistry B, Vol.116, No.24, 7145-7153 (SCI)

Atılgan, Canan and Okan, Osman Burak and Atılgan, Ali Rana (2012) "Network-based models as tools hinting at nonevident protein functionality", Annual Review of Biophysics, Vol.41, 205-225 (SCI)

Özaltın, Furuncuoğlu T. and Değirmenci, İsa and Aviyente, Viktorya and Atılgan, Canan and De Sterck, B. and Van Speybroeck, V. and Waroquier, M. (2011) "Controlling the tacticity in the polymerization of n-isopropylacrylamide: a computational study", Polymer, Vol.52, No.24, 5503-5512 (SCI)

Atılgan, Ali Rana and Aykut, Ayşe Özlem and Atılgan, Canan (2011) "Subtle pH differences trigger single residue motions for moderating conformations of calmodulin", Journal of Chemical Physics, Vol.135, No.15 (SCI)

Atılgan, Canan and Okan, Osman Burak and Atılgan, Ali Rana (2010) "How orientational order governs collectivity of folded proteins", Proteins: Structure, Function, Bioinformatics, Vol.78, No.16, 3363-3375 (SCI)

Turgut, Deniz and Atılgan, Ali Rana and Atılgan, Canan (2010) "Assortative mixing in close-packed spatial networks", PLoS One, Vol.5, No.12 (SCI)

Meersman, Filip and Atılgan, Canan and Miles, Andrew J. and Bader, Reto and Shang, Weifeng and Matagne, Andre and Wallace, B. A. and Koch, Michel H. J. (2010) "Consistent picture of the reversible thermal unfolding of hen egg-white lysozyme from experiment and molecular dynamics", Biophysical Journal, Vol.99, No.7, 2255-2263 (SCI)

Atılgan, Canan and Gerek, Z. N. and Özkan, S. B. and Atılgan, Ali Rana (2010) "Manipulation of conformational change in proteins by single-residue perturbations", Biophysical Journal, Vol.99, No.3, 933-943 (SCI)

Servantie, James and Atılgan, Canan and Atılgan, Ali Rana (2010) "Depth dependent dynamics in the hydration shell of a protein", Journal of Chemical Physics, Vol.133, No.8 (SCI)

Kaçar, Gökhan and Atılgan, Canan and Özen, Alimet Sema (2010) "Mapping and reverse-mapping of the morphologies for a molecular understanding of the self-assembly of fluorinated block copolymers", Journal of Physical Chemistry C, Vol.114, No.1, 370-382 (SCI)

Topal, Kevser Göçmen and Atılgan, Canan and Demir, Ayhan S. and Aviyente, Viktorya (2010) "Understanding the mode of action of ThDP in benzoylformate decarboxylase", Biopolymers, Vol.93, No.1, 32-46 (SCI)

Atılgan, Canan and Atılgan, Ali Rana (2009) "Perturbation-response scanning reveals ligand entry-exit mechanisms of ferric binding protein", PLoS Computational Biology, Vol.5, No.10, 1-14 (SCI)

Okan, Osman Burak and Atılgan, Ali Rana and Atılgan, Canan (2009) "Nanosecond motions in proteins impose bounds on the timescale distributions of local dynamics", Biophysical Journal, Vol.97, No.7, 2080-2088 (SCI)

Can, Hatice and Kaçar, Gökhan and Atılgan, Canan (2009) "Surfactant formation efficiency of fluorocarbon-hydrocarbon oligomers in supercritical CO2", Journal of Chemical Physics, Vol.131, No.12 (SCI)

Atılgan, Canan and Demirel, Güven and Atılgan, Ali Rana (2008) "Collective behavior of El Farol attendees", Advances in Complex Systems, Vol.11, No.4, 629-639 (SCI)

Atılgan, Canan and Aykut, Ayşe Özlem and Atılgan, Ali Rana (2008) "How a vicinal layer of solvent modulates the dynamics of proteins", Biophysical Journal, Vol.94, 79-89 (SCI)

Özen, Alimet Sema and Atılgan, Canan and Sönmez, Gürsel (2007) "Noncovalent intramolecular interactions in the monomers and oligomers of the acceptor and donor type of low band gap conducting polymers", Journal of Physical Chemistry C, Vol.111, No.44, 16362-16371 (SCI)

Atılgan, Canan and Aviyente, Viktorya (2007) "Hybrid usage of computational tools in drug synthesis", Current Computer - Aided Drug Design, Vol.3, No.2, 149-159 (SCI)

Atılgan, Ali Rana and Turgut, Deniz and Atılgan, Canan (2007) "Screened nonbonded interactions in native proteins manipulate optimal paths for robust residue communication", Biophysical Journal, Vol.92, No.9, 3052-3062 (SCI)

Atılgan, Ali Rana and Turgut, Deniz and Atılgan, Canan (2007) "A Few designed-in interactions imposed on chain connectivity are sufficient for robust residue communications", Biophysical Journal, Vol.Suppl , No.Abstra, 217A-218A (SCI)

Atılgan, Canan and Sezerman, Ayşe Özlem and Baloğlu, Çetin and Sirer, Irmak and Okan, Osman Burak and Atılgan, Ali Rana (2007) "Solvent mobility and surface group flexibility at the dynamical transition", Biophysical Journal, Vol.Suppl , No.Abstra, 405A-406A (SCI)

Özen, Alimet Sema and Şen, Ünal and Atılgan, Canan (2006) "Complete mapping of the morphologies of some linear and graft fluorinated co-oligomers in an aprotic solvent by dissipative particle dynamics", The Journal of chemical physics, Vol.124, No.6 (SCI)

Bilgin, Nalan and Atılgan, Canan and Menceloğlu, Yusuf Z. (2005) "Synthesis of Fluorinated Segment Containing Oligomers for Supercritical CO2 Applications", Polymer, Vol.43, No.21, 5312-5322 (SCI)

Baloğlu, Çetin and Baysal, Canan and Koch, Michel and Taralp, Alpay (2005) "Influence of Ph on the thermal gelation of food proteins modeled by a variable pD NMR study of lysozyme in D20", Abstracts of Papers of the American Chemical Society, Vol.229, U49-U49 (SCI)

Baloğlu, Çetin and Baysal, Canan and Koch, Michel H. J. and Taralp, Alpay (2005) "Food stability examined at the level of protein structure: NMR and molecular dynamics study of an egg-white protein", Abstracts of Papers of the American Chemical Society, Vol.229, U62-U62 (SCI)

Baloğlu, Çetin and Baysal, Canan and Koch, Michel and Taralp, Alpay (2005) "Protein gelation impeded in the presence of vitamins: a kinetic study using NMR", Abstracts of Papers of the American Chemical Society, Vol.229, U49-U49 (SCI)

Baysal, Canan and Atılgan, Ali Rana (2005) "Relaxation kinetics and the glassiness of native proteins: coupling of timescales", Biophysical Journal, Vol.88, No.3, 1570-1576 (SCI)

Okan, Osman Burak and Atılgan, Ali Rana and Baysal, Canan (2005) "Distribution of relaxation times on the pico-nano time scales for a functional protein (ABSTRACT)", Biophysical Journal, Vol.88, No.1, 16A-16A (SCI)

Atılgan, Ali Rana and Atılgan, Canan (2004) "Thermodynamics of residue networks in folded proteins", WSEAS Transactions in Biology and Biomedicine, Vol.1, No.2, 205-209 (NA)

Duran, Dilek and Aviyente, Viktorya and Baysal, Canan (2004) "A computational approach to the synthesis of dirithromycin", Journal of molecular modeling, Vol.10, No.2, 94-101 (SCI)

Yıldız, Burçin and Soydaner, Umut Mehmet Ali and Öztürk, Gözde İpek and Vakos, Helen T. and Baysal, Canan and Taralp, Alpay (2004) "Physico-chemical studies of food proteins facilitated using deuterium-labeled iodomethane and NMR spectroscopic analysis (Abstract)", Abstracts of Papers of the American Chemical Society, Vol.227, U36-U36 (SCI)

Atılgan, Ali Rana and Akan, Pelin and Baysal, Canan (2004) "Small-world communication of residues and significance for protein dynamics", Biophysical Journal, Vol.86, No.Issue:, 85-91 (SCI)

Duran, Dilek and Aviyente, Viktorya and Baysal, Canan (2004) "Theoretical study of selective methylation in the synthesis of azithromycin", Journal of computer-aided molecular design, Vol.18, No.1, 1-11 (SCI)

Kırmızıaltın, Serdal and Menceloğlu, Yusuf Z. and Baysal, Canan (2003) "New surfactants design for CO2 applications: molecular dynamics simulations of fluorocarbon-hydrocarbon oligomers", The Journal of chemical physics, Vol.119, No.9, 4953-4961 (SCI)

Kırmızıaltın, Serdal and Baysal, Canan and Erman, Burak (2003) "Conformational properties of the bacterial polyester poly(3-hydroxy-5,8-decadienoate)", Macromolecules, Vol.36, No.4, 1132-1137 (SCI)

Baysal, Canan and Atılgan, Ali Rana (2002) "Relaxation kinetics and the glassiness of proteins: the case of bovine pancreatic trypsin inhibitor", Biophysical Journal, Vol.83, No.2, 699-705 (SCI)

Doruker, Pemra and Bahar, Ivet and Baysal, Canan and Erman, Burak (2002) "Collective deformations in proteins determined by a mode analysis of molecular dynamics trajectories", Polymer, Vol.43, No.2, 431-439 (SCI)

Baysal, Canan and Atılgan, Ali Rana (2001) "Coordination topology and stability for the native and binding conformers of chymotrypsin inhibitor 2", Proteins: Structure, Function, and Bioinformatics, Vol.45, No.1, 62-70 (SCI)

Baysal, Canan and Atılgan, Ali Rana (2001) "Elucidating the structural mechanisms for biological activity of the chemokine family", Proteins: Structure, Function, and Bioinformatics, Vol.43, No.2, 150-160 (SCI)

Baysal, Canan and Erman, Burak and Chu, Benjamin (2001) "Conformational features of poly(1,1-dihydroperfluorooctyl acrylate) and poly(vinyl acetate) diblock oligomers in supercritical carbon dioxide", Journal of Chemical Physics, Vol.114, No.12, 5444-5449 (SCI)

(selected; please see the personal web site for full list) C. Baysal, A. R. Atilgan, B. Erman, I. Bahar, "Molecular Dynamics Analysis of Coupling between Librational Motions and Isomeric Jumps in Chain Molecules," Macromolecules, 29, 2510-2514 (1996). C. Baysal, A. R. Atilgan, "Coordination Topology and Stability for the Native and Binding Conformers of Chymotrypsin Inhibitor 2," Proteins, 45, 62-70 (2001). C. Baysal, B. Erman, I. Bahar, F. Lauprêtre, L. Monnerie, "Local Dynamics of Bulk Polybutadienes of Various Microstructures: Comparison of Theory with NMR Measurements," Macromolecules, 30, 2058-2066 (1997). C. Baysal, H. Meirovitch, "Determination of the Stable Microstates of a Peptide from NOE Distance Constraints and Optimization of Atomic Solvation Parameters," J. Am. Chem. Soc., 120, 800-812 (1998).