| Year |
Citation |
Score |
| 2021 |
Lai PK, Fernando A, Cloutier TK, Gokarn Y, Zhang J, Schwenger W, Chari R, Calero-Rubio C, Trout BL. Machine Learning Applied to Determine the Molecular Descriptors Responsible for the Viscosity Behavior of Concentrated Therapeutic Antibodies. Molecular Pharmaceutics. PMID 33450157 DOI: 10.1021/acs.molpharmaceut.0c01073 |
0.547 |
|
| 2020 |
Lai PK, Fernando A, Cloutier TK, Kingsbury JS, Gokarn Y, Halloran KT, Calero-Rubio C, Trout BL. Machine learning feature selection for predicting high concentration therapeutic antibody aggregation. Journal of Pharmaceutical Sciences. PMID 33346034 DOI: 10.1016/j.xphs.2020.12.014 |
0.541 |
|
| 2020 |
Cloutier TK, Sudrik C, Mody N, Hasige SA, Trout BL. Molecular computations of preferential interactions of proline, arginine.HCl, and NaCl with IgG1 antibodies and their impact on aggregation and viscosity. Mabs. 12: 1816312. PMID 32938318 DOI: 10.1080/19420862.2020.1816312 |
0.313 |
|
| 2019 |
Cloutier T, Sudrik C, Mody N, Sathish HA, Trout BL. Molecular Computations of Preferential Interaction Coefficients of IgG1 Monoclonal Antibodies with Sorbitol, Sucrose, and Trehalose and the Impact of These Excipients on Aggregation and Viscosity. Molecular Pharmaceutics. PMID 31276620 DOI: 10.1021/Acs.Molpharmaceut.9B00545 |
0.323 |
|
| 2019 |
Gobbo G, Ciccotti G, Trout BL. On computing the solubility of molecular systems subject to constraints using the extended Einstein crystal method. The Journal of Chemical Physics. 150: 201104. PMID 31153162 DOI: 10.1063/1.5099378 |
0.324 |
|
| 2019 |
Bellucci MA, Gobbo G, Wijethunga TK, Ciccotti G, Trout BL. Solubility of paracetamol in ethanol by molecular dynamics using the extended Einstein crystal method and experiments. The Journal of Chemical Physics. 150: 094107. PMID 30849885 DOI: 10.1063/1.5086706 |
0.76 |
|
| 2019 |
Wijethunga TK, Chen X, Myerson AS, Trout BL. The use of biocompatible crystalline substrates for the heterogeneous nucleation and polymorphic selection of indomethacin Crystengcomm. 21: 2193-2202. DOI: 10.1039/C8Ce01517A |
0.744 |
|
| 2018 |
Cloutier T, Sudrik C, Sathish HA, Trout BL. Kirkwood-Buff Derived Alcohol Parameters for Aqueous Carbohydrates and Their Application to Preferential Interaction Coefficient Calculations of Proteins. The Journal of Physical Chemistry. B. PMID 30216067 DOI: 10.1021/Acs.Jpcb.8B07623 |
0.317 |
|
| 2018 |
Wijethunga TK, Stojakovic J, Bellucci MA, Chen X, Myerson AS, Trout BL. A general method for the identification of crystal faces using Raman spectroscopy combined with machine learning and application to the epitaxial growth of acetaminophen. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 30053784 DOI: 10.1021/Acs.Langmuir.8B01791 |
0.748 |
|
| 2018 |
Mehrabian H, Bellucci MA, Walsh MR, Trout BL. Effect of Salt on Antiagglomerant Surface Adsorption in Natural Gas Hydrates Journal of Physical Chemistry C. 122: 12839-12849. DOI: 10.1021/Acs.Jpcc.8B03154 |
0.342 |
|
| 2018 |
Bellucci MA, Walsh MR, Trout BL. Molecular Dynamics Analysis of Anti-Agglomerant Surface Adsorption in Natural Gas Hydrates Journal of Physical Chemistry C. DOI: 10.1021/Acs.Jpcc.7B09573 |
0.342 |
|
| 2017 |
Gobbo G, Bellucci MA, Tribello GA, Ciccotti G, Trout BL. Nucleation of molecular crystals driven by relative information entropy. Journal of Chemical Theory and Computation. PMID 29272581 DOI: 10.1021/Acs.Jctc.7B01027 |
0.328 |
|
| 2017 |
Sudrik C, Cloutier T, Pham P, Samra HS, Trout BL. Preferential interactions of trehalose, L-arginine.HCl and sodium chloride with therapeutically relevant IgG1 monoclonal antibodies. Mabs. 0. PMID 28758834 DOI: 10.1080/19420862.2017.1358328 |
0.314 |
|
| 2017 |
Wijethunga TK, Baftizadeh F, Stojaković J, Myerson AS, Trout BL. Experimental and Mechanistic Study of the Heterogeneous Nucleation and Epitaxy of Acetaminophen with Biocompatible Crystalline Substrates Crystal Growth & Design. 17: 3783-3795. DOI: 10.1021/Acs.Cgd.7B00379 |
0.762 |
|
| 2017 |
Yazdanpanah N, Testa CJ, Perala SRK, Jensen KD, Braatz RD, Myerson AS, Trout BL. Continuous Heterogeneous Crystallization on Excipient Surfaces Crystal Growth & Design. 17: 3321-3330. DOI: 10.1021/Acs.Cgd.7B00297 |
0.32 |
|
| 2017 |
Li J, Lai TC, Trout BL, Myerson AS. Continuous Crystallization of Cyclosporine: Effect of Operating Conditions on Yield and Purity Crystal Growth & Design. 17: 1000-1007. DOI: 10.1021/Acs.Cgd.6B01212 |
0.306 |
|
| 2016 |
Wood GP, Sreethara A, Moore JM, Wang YJ, Trout BL. Mechanistic Insights into Radical-Mediated Oxidation of Tryptophan from Ab Initio Quantum Chemistry Calculations and QM/MM Molecular Dynamics Simulations. The Journal of Physical Chemistry. A. PMID 27082439 DOI: 10.1021/Acs.Jpca.6B02429 |
0.344 |
|
| 2016 |
Li J, Trout BL, Myerson AS. Multistage Continuous Mixed-Suspension, Mixed-Product Removal (MSMPR) Crystallization with Solids Recycle Organic Process Research and Development. 20: 510-516. DOI: 10.1021/Acs.Oprd.5B00306 |
0.314 |
|
| 2016 |
Yazdanpanah N, Myerson A, Trout B. Mathematical Modeling of Layer Crystallization on a Cold Column with Recirculation Industrial & Engineering Chemistry Research. 55: 5019-5029. DOI: 10.1021/Acs.Iecr.6B00057 |
0.311 |
|
| 2016 |
Yazdanpanah N, Ferguson ST, Myerson AS, Trout BL. Novel Technique for Filtration Avoidance in Continuous Crystallization Crystal Growth and Design. 16: 285-296. DOI: 10.1021/Acs.Cgd.5B01231 |
0.32 |
|
| 2015 |
Santiso EE, Trout BL. A general method for molecular modeling of nucleation from the melt. The Journal of Chemical Physics. 143: 174109. PMID 26547160 DOI: 10.1063/1.4934356 |
0.326 |
|
| 2015 |
Sharma M, Trout BL. Effect of Pore Size and Interactions on Paracetamol Aggregation in Porous Polyethylene Glycol Diacrylate Polymers. The Journal of Physical Chemistry. B. 119: 8135-45. PMID 26020450 DOI: 10.1021/Jp512788A |
0.533 |
|
| 2015 |
Omahony M, Leung AK, Ferguson S, Trout BL, Myerson AS. A Process for the Formation of Nanocrystals of Active Pharmaceutical Ingredients with Poor Aqueous Solubility in a Nanoporous Substrate Organic Process Research and Development. 19: 1109-1118. DOI: 10.1021/Op500262Q |
0.305 |
|
| 2015 |
Tan L, Davis RM, Myerson AS, Trout BL. Control of Heterogeneous Nucleation via Rationally Designed Biocompatible Polymer Surfaces with Nanoscale Features Crystal Growth and Design. 15: 2176-2186. DOI: 10.1021/Cg501823W |
0.317 |
|
| 2014 |
Wood GP, Sreedhara A, Moore JM, Trout BL. Reactions of benzene and 3-methylpyrrole with the •OH and •OOH radicals: an assessment of contemporary density functional theory methods. The Journal of Physical Chemistry. A. 118: 2667-82. PMID 24646154 DOI: 10.1021/Jp5009708 |
0.313 |
|
| 2014 |
Lai TTC, Ferguson S, Palmer L, Trout BL, Myerson AS. Continuous crystallization and polymorph dynamics in the l -glutamic acid system Organic Process Research and Development. 18: 1382-1390. DOI: 10.1021/Op500171N |
0.311 |
|
| 2014 |
Eral HB, O'Mahony M, Shaw R, Trout BL, Myerson AS, Doyle PS. Composite hydrogels laden with crystalline active pharmaceutical ingredients of controlled size and loading Chemistry of Materials. 26: 6213-6220. DOI: 10.1021/Cm502834H |
0.304 |
|
| 2014 |
Weber CC, Wood GPF, Kunov-Kruse AJ, Nmagu DE, Trout BL, Myerson AS. Quantitative solution measurement for the selection of complexing agents to enable purification by impurity complexation Crystal Growth and Design. 14: 3649-3657. DOI: 10.1021/Cg500709H |
0.301 |
|
| 2014 |
Curcio E, López-Mejías V, Di Profio G, Fontananova E, Drioli E, Trout BL, Myerson AS. Regulating nucleation kinetics through molecular interactions at the polymer-solute interface Crystal Growth and Design. 14: 678-686. DOI: 10.1021/Cg4015543 |
0.346 |
|
| 2014 |
Zhou L, Su M, Benyahia B, Singh A, Barton PI, Trout BL, Myerson AS, Braatz RD. Mathematical modeling and design of layer crystallization in a concentric annulus with and without recirculation Process Development Division 2013 - Core Programming Area At the 2013 Aiche Annual Meeting: Global Challenges For Engineering a Sustainable Future. 113-115. DOI: 10.1002/Aic.14049 |
0.305 |
|
| 2013 |
Myerson AS, Trout BL. Chemistry. Nucleation from solution. Science (New York, N.Y.). 341: 855-6. PMID 23970690 DOI: 10.1126/Science.1243022 |
0.357 |
|
| 2013 |
Santiso EE, Musolino N, Trout BL. Design of linear ligands for selective separation using a genetic algorithm applied to molecular architecture. Journal of Chemical Information and Modeling. 53: 1638-60. PMID 23844994 DOI: 10.1021/Ci400043Q |
0.323 |
|
| 2013 |
Musolino N, Trout BL. Insight into the molecular mechanism of water evaporation via the finite temperature string method. The Journal of Chemical Physics. 138: 134707. PMID 23574252 DOI: 10.1063/1.4798458 |
0.341 |
|
| 2013 |
Smejkal B, Agrawal NJ, Helk B, Schulz H, Giffard M, Mechelke M, Ortner F, Heckmeier P, Trout BL, Hekmat D. Fast and scalable purification of a therapeutic full-length antibody based on process crystallization. Biotechnology and Bioengineering. 110: 2452-61. PMID 23532914 DOI: 10.1002/Bit.24908 |
0.319 |
|
| 2013 |
Quon JL, Chadwick K, Wood GP, Sheu I, Brettmann BK, Myerson AS, Trout BL. Templated nucleation of acetaminophen on spherical excipient agglomerates. Langmuir : the Acs Journal of Surfaces and Colloids. 29: 3292-300. PMID 23414233 DOI: 10.1021/La3041083 |
0.351 |
|
| 2013 |
Vagenende V, Han AX, Mueller M, Trout BL. Protein-associated cation clusters in aqueous arginine solutions and their effects on protein stability and size. Acs Chemical Biology. 8: 416-22. PMID 23138654 DOI: 10.1021/Cb300440X |
0.327 |
|
| 2013 |
López-Mejías V, Myerson AS, Trout BL. Geometric design of heterogeneous nucleation sites on biocompatible surfaces Crystal Growth and Design. 13: 3835-3841. DOI: 10.1021/Cg400975B |
0.348 |
|
| 2013 |
Shukla D, Trout BL. Understanding the role of arginine and citrate as eluents in affinity chromatography Acs Symposium Series. 1125: 67-86. DOI: 10.1021/bk-2013-1125.ch005 |
0.494 |
|
| 2012 |
Vagenende V, Trout BL. Quantitative characterization of local protein solvation to predict solvent effects on protein structure. Biophysical Journal. 103: 1354-62. PMID 22995508 DOI: 10.1016/J.Bpj.2012.08.011 |
0.328 |
|
| 2012 |
Buck PM, Kumar S, Wang X, Agrawal NJ, Trout BL, Singh SK. Computational methods to predict therapeutic protein aggregation. Methods in Molecular Biology (Clifton, N.J.). 899: 425-51. PMID 22735968 DOI: 10.1007/978-1-61779-921-1_26 |
0.323 |
|
| 2012 |
Lauer TM, Agrawal NJ, Chennamsetty N, Egodage K, Helk B, Trout BL. Developability index: a rapid in silico tool for the screening of antibody aggregation propensity. Journal of Pharmaceutical Sciences. 101: 102-15. PMID 21935950 DOI: 10.1002/Jps.22758 |
0.324 |
|
| 2012 |
Kayser V, Trout BL. Mechanistic insights into protein aggregation and the development of rational approaches and predictive tools to stabilization of biopharmaceuticals Journal of Bioequivalence & Bioavailability. DOI: 10.4172/0975-0851.S1.002 |
0.304 |
|
| 2012 |
Zhang H, Quon J, Alvarez AJ, Evans J, Myerson AS, Trout B. Development of continuous anti-solvent/cooling crystallization process using cascaded mixed suspension, mixed product removal crystallizers Organic Process Research and Development. 16: 915-924. DOI: 10.1021/Op2002886 |
0.327 |
|
| 2012 |
Wong SY, Tatusko AP, Trout BL, Myerson AS. Development of continuous crystallization processes using a single-stage mixed-suspension, mixed-product removal crystallizer with recycle Crystal Growth and Design. 12: 5701-5707. DOI: 10.1021/Cg301221Q |
0.301 |
|
| 2012 |
Quon JL, Zhang H, Alvarez A, Evans J, Myerson AS, Trout BL. Continuous crystallization of Aliskiren hemifumarate Crystal Growth and Design. 12: 3036-3044. DOI: 10.1021/Cg300253A |
0.321 |
|
| 2012 |
Diao Y, Helgeson ME, Siam ZA, Doyle PS, Myerson AS, Hatton TA, Trout BL. Nucleation under soft confinement: Role of polymer-solute interactions Crystal Growth and Design. 12: 508-517. DOI: 10.1021/Cg201434R |
0.334 |
|
| 2012 |
Chadwick K, Chen J, Myerson AS, Trout BL. Toward the rational design of crystalline surfaces for heteroepitaxy: Role of molecular functionality Crystal Growth and Design. 12: 1159-1166. DOI: 10.1021/Cg2010858 |
0.348 |
|
| 2011 |
Schneider CP, Shukla D, Trout BL. Effects of solute-solute interactions on protein stability studied using various counterions and dendrimers. Plos One. 6: e27665. PMID 22125620 DOI: 10.1371/Journal.Pone.0027665 |
0.606 |
|
| 2011 |
Shukla D, Schneider CP, Trout BL. Complex interactions between molecular ions in solution and their effect on protein stability. Journal of the American Chemical Society. 133: 18713-8. PMID 21973239 DOI: 10.1021/Ja205215T |
0.574 |
|
| 2011 |
Chunsrivirot S, Santiso E, Trout BL. Binding affinity of a small molecule to an amorphous polymer in a solvent. Part 2: preferential binding to local sites on a surface. Langmuir : the Acs Journal of Surfaces and Colloids. 27: 12396-404. PMID 21936549 DOI: 10.1021/La202593U |
0.312 |
|
| 2011 |
Chunsrivirot S, Diao Y, Trout BL. Binding affinity of a small molecule to an amorphous polymer in a solvent. Part 1: free energy of binding to a binding site. Langmuir : the Acs Journal of Surfaces and Colloids. 27: 12381-95. PMID 21936548 DOI: 10.1021/La201508M |
0.31 |
|
| 2011 |
Diao Y, Harada T, Myerson AS, Hatton TA, Trout BL. The role of nanopore shape in surface-induced crystallization. Nature Materials. 10: 867-71. PMID 21909112 DOI: 10.1038/Nmat3117 |
0.347 |
|
| 2011 |
Shukla D, Trout BL. Understanding the synergistic effect of arginine and glutamic acid mixtures on protein solubility. The Journal of Physical Chemistry. B. 115: 11831-9. PMID 21894928 DOI: 10.1021/Jp204462T |
0.596 |
|
| 2011 |
Agrawal NJ, Kumar S, Wang X, Helk B, Singh SK, Trout BL. Aggregation in protein-based biotherapeutics: computational studies and tools to identify aggregation-prone regions. Journal of Pharmaceutical Sciences. 100: 5081-95. PMID 21789769 DOI: 10.1002/Jps.22705 |
0.323 |
|
| 2011 |
Shah M, Santiso EE, Trout BL. Computer simulations of homogeneous nucleation of benzene from the melt. The Journal of Physical Chemistry. B. 115: 10400-12. PMID 21786769 DOI: 10.1021/Jp203550T |
0.346 |
|
| 2011 |
Shukla D, Schneider CP, Trout BL. Molecular level insight into intra-solvent interaction effects on protein stability and aggregation. Advanced Drug Delivery Reviews. 63: 1074-85. PMID 21762737 DOI: 10.1016/J.Addr.2011.06.014 |
0.595 |
|
| 2011 |
Schneider CP, Shukla D, Trout BL. Arginine and the Hofmeister Series: the role of ion-ion interactions in protein aggregation suppression. The Journal of Physical Chemistry. B. 115: 7447-58. PMID 21568311 DOI: 10.1021/Jp111920Y |
0.595 |
|
| 2011 |
Chunsrivirot S, Trout BL. Free energy of binding of a small molecule to an amorphous polymer in a solvent. Langmuir : the Acs Journal of Surfaces and Colloids. 27: 6910-9. PMID 21561080 DOI: 10.1021/La201011Q |
0.332 |
|
| 2011 |
Pan B, Ricci MS, Trout BL. A molecular mechanism of hydrolysis of peptide bonds at neutral pH using a model compound. The Journal of Physical Chemistry. B. 115: 5958-70. PMID 21504152 DOI: 10.1021/Jp1076802 |
0.316 |
|
| 2011 |
Diao Y, Myerson AS, Hatton TA, Trout BL. Surface design for controlled crystallization: the role of surface chemistry and nanoscale pores in heterogeneous nucleation. Langmuir : the Acs Journal of Surfaces and Colloids. 27: 5324-34. PMID 21480598 DOI: 10.1021/La104351K |
0.341 |
|
| 2011 |
Shukla D, Zamolo L, Cavallotti C, Trout BL. Understanding the role of arginine as an eluent in affinity chromatography via molecular computations. The Journal of Physical Chemistry. B. 115: 2645-54. PMID 21355601 DOI: 10.1021/Jp111156Z |
0.576 |
|
| 2011 |
Santiso EE, Trout BL. A general set of order parameters for molecular crystals. The Journal of Chemical Physics. 134: 064109. PMID 21322663 DOI: 10.1063/1.3548889 |
0.335 |
|
| 2011 |
Chennamsetty N, Voynov V, Kayser V, Helk B, Trout BL. Prediction of protein binding regions. Proteins. 79: 888-97. PMID 21287620 DOI: 10.1002/Prot.22926 |
0.301 |
|
| 2011 |
Kayser V, Chennamsetty N, Voynov V, Helk B, Forrer K, Trout BL. Evaluation of a non-Arrhenius model for therapeutic monoclonal antibody aggregation. Journal of Pharmaceutical Sciences. 100: 2526-42. PMID 21268027 DOI: 10.1002/Jps.22493 |
0.3 |
|
| 2011 |
Shukla D, Trout BL. Preferential interaction coefficients of proteins in aqueous arginine solutions and their molecular origins. The Journal of Physical Chemistry. B. 115: 1243-53. PMID 21186800 DOI: 10.1021/Jp108586B |
0.589 |
|
| 2011 |
Shukla D, Schneider CP, Trout BL. Effects of PAMAM dendrimer salt solutions on protein stability Journal of Physical Chemistry Letters. 2: 1782-1788. DOI: 10.1021/Jz200758M |
0.587 |
|
| 2010 |
Chen J, Trout BL. A computational study of the mechanism of the selective crystallization of α- and β-glycine from water and methanol-water mixture. The Journal of Physical Chemistry. B. 114: 13764-72. PMID 20936837 DOI: 10.1021/Jp1039496 |
0.363 |
|
| 2010 |
Shukla D, Trout BL. Interaction of arginine with proteins and the mechanism by which it inhibits aggregation. The Journal of Physical Chemistry. B. 114: 13426-38. PMID 20925358 DOI: 10.1021/Jp108399G |
0.608 |
|
| 2010 |
Chennamsetty N, Voynov V, Kayser V, Helk B, Trout BL. Prediction of aggregation prone regions of therapeutic proteins. The Journal of Physical Chemistry. B. 114: 6614-24. PMID 20411962 DOI: 10.1021/Jp911706Q |
0.326 |
|
| 2010 |
Pan B, Ricci MS, Trout BL. Molecular mechanism of acid-catalyzed hydrolysis of peptide bonds using a model compound. The Journal of Physical Chemistry. B. 114: 4389-99. PMID 20297769 DOI: 10.1021/Jp905411N |
0.339 |
|
| 2010 |
Chen J, Trout BL. Computer-aided solvent selection for improving the morphology of needle-like crystals: A case study of 2,6-dihydroxybenzoic acid Crystal Growth and Design. 10: 4379-4388. DOI: 10.1021/Cg1004903 |
0.353 |
|
| 2009 |
Voynov V, Chennamsetty N, Kayser V, Helk B, Trout BL. Predictive tools for stabilization of therapeutic proteins. Mabs. 1: 580-2. PMID 20068399 DOI: 10.4161/Mabs.1.6.9773 |
0.31 |
|
| 2009 |
Voynov V, Chennamsetty N, Kayser V, Helk B, Forrer K, Zhang H, Fritsch C, Heine H, Trout BL. Dynamic fluctuations of protein-carbohydrate interactions promote protein aggregation. Plos One. 4: e8425. PMID 20037630 DOI: 10.1371/Journal.Pone.0008425 |
0.319 |
|
| 2009 |
Vagenende V, Yap MG, Trout BL. Mechanisms of protein stabilization and prevention of protein aggregation by glycerol. Biochemistry. 48: 11084-96. PMID 19817484 DOI: 10.1021/Bi900649T |
0.348 |
|
| 2009 |
Shukla D, Shinde C, Trout BL. Molecular computations of preferential interaction coefficients of proteins. The Journal of Physical Chemistry. B. 113: 12546-54. PMID 19697945 DOI: 10.1021/Jp810949T |
0.595 |
|
| 2009 |
Vagenende V, Yap MG, Trout BL. Molecular anatomy of preferential interaction coefficients by elucidating protein solvation in mixed solvents: methodology and application for lysozyme in aqueous glycerol. The Journal of Physical Chemistry. B. 113: 11743-53. PMID 19653677 DOI: 10.1021/Jp903413V |
0.362 |
|
| 2009 |
Schneider CP, Trout BL. Investigation of cosolute-protein preferential interaction coefficients: new insight into the mechanism by which arginine inhibits aggregation. The Journal of Physical Chemistry. B. 113: 2050-8. PMID 19199688 DOI: 10.1021/Jp808042W |
0.338 |
|
| 2008 |
Peters B, Zimmermann NE, Beckham GT, Tester JW, Trout BL. Path sampling calculation of methane diffusivity in natural gas hydrates from a water-vacancy assisted mechanism. Journal of the American Chemical Society. 130: 17342-50. PMID 19053189 DOI: 10.1021/Ja802014M |
0.725 |
|
| 2008 |
Chen J, Trout BL. Computational study of solvent effects on the molecular self-assembly of tetrolic acid in solution and implications for the polymorph formed from crystallization. The Journal of Physical Chemistry. B. 112: 7794-802. PMID 18529073 DOI: 10.1021/Jp7106582 |
0.361 |
|
| 2008 |
Beckham GT, Peters B, Trout BL. Evidence for a size dependent nucleation mechanism in solid state polymorph transformations. The Journal of Physical Chemistry. B. 112: 7460-6. PMID 18528974 DOI: 10.1021/Jp710192U |
0.669 |
|
| 2008 |
Gu C, Lustig S, Jackson C, Trout BL. Design of surface active soluble peptide molecules at the air/water interface. The Journal of Physical Chemistry. B. 112: 2970-80. PMID 18271570 DOI: 10.1021/Jp076255H |
0.313 |
|
| 2008 |
Maresh JJ, Giddings LA, Friedrich A, Loris EA, Panjikar S, Trout BL, Stöckigt J, Peters B, O'Connor SE. Strictosidine synthase: mechanism of a Pictet-Spengler catalyzing enzyme. Journal of the American Chemical Society. 130: 710-23. PMID 18081287 DOI: 10.1021/Ja077190Z |
0.545 |
|
| 2007 |
Peters B, Beckham GT, Trout BL. Extensions to the likelihood maximization approach for finding reaction coordinates. The Journal of Chemical Physics. 127: 034109. PMID 17655433 DOI: 10.1063/1.2748396 |
0.635 |
|
| 2007 |
McNeill VF, Geiger FM, Loerting T, Trout BL, Molina LT, Molina MJ. Interaction of hydrogen chloride with ice surfaces: the effects of grain size, surface roughness, and surface disorder. The Journal of Physical Chemistry. A. 111: 6274-84. PMID 17585738 DOI: 10.1021/Jp068914G |
0.693 |
|
| 2007 |
Beckham GT, Peters B, Starbuck C, Variankaval N, Trout BL. Surface-mediated nucleation in the solid-state polymorph transformation of terephthalic acid. Journal of the American Chemical Society. 129: 4714-23. PMID 17385859 DOI: 10.1021/Ja0687567 |
0.667 |
|
| 2007 |
Anderson BJ, Radhakrishnan R, Peters B, Borghi GP, Tester JW, Trout BL. Molecular simulations of gas hydrate nucleation Physics and Chemistry of Ice. 3-12. |
0.457 |
|
| 2006 |
Pan B, Abel J, Ricci MS, Brems DN, Wang DI, Trout BL. Comparative oxidation studies of methionine residues reflect a structural effect on chemical kinetics in rhG-CSF. Biochemistry. 45: 15430-43. PMID 17176065 DOI: 10.1021/Bi061855C |
0.309 |
|
| 2006 |
Rempel JY, Trout BL, Bawendi MG, Jensen KF. Density functional theory study of ligand binding on CdSe (0001), (0001), and (1120) single crystal relaxed and reconstructed surfaces: implications for nanocrystalline growth. The Journal of Physical Chemistry. B. 110: 18007-16. PMID 16956292 DOI: 10.1021/Jp064051F |
0.302 |
|
| 2006 |
Peters B, Trout BL. Obtaining reaction coordinates by likelihood maximization. The Journal of Chemical Physics. 125: 054108. PMID 16942204 DOI: 10.1063/1.2234477 |
0.562 |
|
| 2006 |
McNeill VF, Loerting T, Geiger FM, Trout BL, Molina MJ. Hydrogen chloride-induced surface disordering on ice. Proceedings of the National Academy of Sciences of the United States of America. 103: 9422-7. PMID 16769884 DOI: 10.1073/Pnas.0603494103 |
0.689 |
|
| 2006 |
Peters B, Trout BL. Asparagine deamidation: pH-dependent mechanism from density functional theory. Biochemistry. 45: 5384-92. PMID 16618128 DOI: 10.1021/Bi052438N |
0.549 |
|
| 2006 |
Gu C, Lustig S, Trout BL. Solvation model based on order parameters and a fast sampling method for the calculation of the solvation free energies of peptides. The Journal of Physical Chemistry. B. 110: 1476-84. PMID 16471699 DOI: 10.1021/Jp054602M |
0.321 |
|
| 2005 |
Rempel JY, Trout BL, Bawendi MG, Jensen KF. Properties of the CdSe(0001), (0001), and (1120) single crystal surfaces: Relaxation, reconstruction, and adatom and admolecule adsorption. The Journal of Physical Chemistry. B. 109: 19320-8. PMID 16853495 DOI: 10.1021/Jp053560Z |
0.317 |
|
| 2005 |
Anderson BJ, Bazant MZ, Tester JW, Trout BL. Application of the cell potential method to predict phase equilibria of multicomponent gas hydrate systems. The Journal of Physical Chemistry. B. 109: 8153-63. PMID 16851953 DOI: 10.1021/Jp045551G |
0.606 |
|
| 2005 |
Anderson BJ, Tester JW, Borghi GP, Trout BL. Properties of inhibitors of methane hydrate formation via molecular dynamics simulations. Journal of the American Chemical Society. 127: 17852-62. PMID 16351116 DOI: 10.1021/Ja0554965 |
0.637 |
|
| 2005 |
Baynes BM, Wang DI, Trout BL. Role of arginine in the stabilization of proteins against aggregation. Biochemistry. 44: 4919-25. PMID 15779919 DOI: 10.1021/Bi047528R |
0.316 |
|
| 2005 |
Yin J, Chu JW, Ricci MS, Brems DN, Wang DI, Trout BL. Effects of excipients on the hydrogen peroxide-induced oxidation of methionine residues in granulocyte colony-stimulating factor. Pharmaceutical Research. 22: 141-7. PMID 15771240 DOI: 10.1007/S11095-004-9019-X |
0.525 |
|
| 2005 |
Anderson BJ, Radhakrishnan R, Tester JW, Trout BL. Molecular computations for predictions of clathrate-hydrate nucleation and phase-behavior of multi-component hydrates American Chemical Society, Division of Petroleum Chemistry, Preprints. 50: 50-52. |
0.467 |
|
| 2004 |
Yin J, Chu JW, Ricci MS, Brems DN, Wang DI, Trout BL. Effects of antioxidants on the hydrogen peroxide-mediated oxidation of methionine residues in granulocyte colony-stimulating factor and human parathyroid hormone fragment 13-34. Pharmaceutical Research. 21: 2377-83. PMID 15648272 DOI: 10.1007/S11095-004-7692-4 |
0.529 |
|
| 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. 126: 16601-7. PMID 15600366 DOI: 10.1021/Ja0467059 |
0.576 |
|
| 2004 |
Chu JW, Yin J, Wang DI, Trout BL. A structural and mechanistic study of the oxidation of methionine residues in hPTH(1-34) via experiments and simulations. Biochemistry. 43: 14139-48. PMID 15518564 DOI: 10.1021/Bi049151V |
0.547 |
|
| 2004 |
Chu JW, Yin J, Brooks BR, Wang DI, 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. 93: 3096-102. PMID 15514984 DOI: 10.1002/Jps.20207 |
0.555 |
|
| 2004 |
Baynes BM, Trout BL. Rational design of solution additives for the prevention of protein aggregation. Biophysical Journal. 87: 1631-9. PMID 15345542 DOI: 10.1529/Biophysj.104.042473 |
0.342 |
|
| 2004 |
Chu JW, Yin J, Wang DI, Trout BL. Molecular dynamics simulations and oxidation rates of methionine residues of granulocyte colony-stimulating factor at different pH values. Biochemistry. 43: 1019-29. PMID 14744147 DOI: 10.1021/Bi0356000 |
0.553 |
|
| 2004 |
Chu JW, Trout BL. On the mechanisms of oxidation of organic sulfides by H2O2 in aqueous solutions. Journal of the American Chemical Society. 126: 900-8. PMID 14733566 DOI: 10.1021/Ja036762M |
0.561 |
|
| 2004 |
Lo C, Giurumescu CA, Radhakrishnan R, Trout BL. Methanol coupling in the zeolite chabazite studied via Car-Parrinello molecular dynamics Molecular Physics. 102: 281-288. DOI: 10.1080/00268970410001703903 |
0.718 |
|
| 2004 |
Anderson BJ, Tester JW, Trout BL. Accurate potentials for argon-water and methane-water interactions via ab initio methods and their application to clathrate hydrates Journal of Physical Chemistry B. 108: 18705-18715. DOI: 10.1021/Jp047448X |
0.548 |
|
| 2004 |
Lo C, Trout BL. Density-functional theory characterization of acid sites in chabazite Journal of Catalysis. 227: 77-89. DOI: 10.1016/J.Jcat.2004.06.018 |
0.691 |
|
| 2003 |
Radhakrishnan R, Trout BL. Nucleation of hexagonal ice (Ih) in liquid water. Journal of the American Chemical Society. 125: 7743-7. PMID 12812516 DOI: 10.1021/Ja0211252 |
0.33 |
|
| 2003 |
Radhakrishnan R, Trout BL. Nucleation of crystalline phases of water in homogeneous and inhomogeneous environments. Physical Review Letters. 90: 158301. PMID 12732077 DOI: 10.1103/Physrevlett.90.158301 |
0.32 |
|
| 2003 |
Chu JW, Trout BL, Brooks BR. A super-linear minimization scheme for the nudged elastic band method Journal of Chemical Physics. 119: 12708-12717. DOI: 10.1063/1.1627754 |
0.52 |
|
| 2003 |
Baynes BM, Trout BL. Proteins in Mixed Solvents: A Molecular-level Perspective Journal of Physical Chemistry B. 107: 14058-14067. DOI: 10.1021/Jp0363996 |
0.346 |
|
| 2003 |
Radhakrishnan R, Demurov A, Herzog H, Trout BL. A consistent and verifiable macroscopic model for the dissolution of liquid CO2 in water under hydrate forming conditions Energy Conversion and Management. 44: 771-780. DOI: 10.1016/S0196-8904(01)00184-4 |
0.31 |
|
| 2002 |
Radhakrishnan R, Trout BL. A new approach for studying nucleation phenomena using molecular simulations: Application to CO2 hydrate clathrates Journal of Chemical Physics. 117: 1786-1796. DOI: 10.1063/1.1485962 |
0.339 |
|
| 2002 |
Demurov A, Radhakrishnan R, Trout BL. Computations of diffusivities in ice and CO2 clathrate hydrates via molecular dynamics and Monte Carlo simulations Journal of Chemical Physics. 116: 702-709. DOI: 10.1063/1.1425821 |
0.307 |
|
| 2002 |
Lin X, Hass KC, Schneider WF, Trout BL. Chemistry of sulfur oxides on transition metals I: Configurations, energetics, orbital analyses, and surface coverage effects of SO2 on Pt(111) Journal of Physical Chemistry B. 106: 12575-12583. DOI: 10.1021/Jp026128F |
0.32 |
|
| 2002 |
Cao Z, Tester JW, Trout BL. Sensitivity analysis of hydrate thermodynamic reference properties using experimental data and ab initio methods Journal of Physical Chemistry B. 106: 7681-7687. DOI: 10.1021/Jp0207376 |
0.543 |
|
| 2002 |
Mantz YA, Geiger FM, Molina LT, Molina MJ, Trout BL. A theoretical study of the interaction of HCl with crystalline NAT Journal of Physical Chemistry A. 106: 6972-6981. DOI: 10.1021/Jp0144754 |
0.548 |
|
| 2002 |
Cao Z, Anderson BJ, Tester JW, Trout BL. Development and application of an Ab initio methane-water potential for the study of phase equilibria of methane hydrates Acs Symposium Series. 828: 418-444. |
0.467 |
|
| 2001 |
Cao Z, Tester JW, Trout BL. Computation of the methane-water potential energy hypersurface via ab initio methods Journal of Chemical Physics. 115: 2550-2559. DOI: 10.1063/1.1385369 |
0.554 |
|
| 2001 |
Cao Z, Tester JW, Sparks KA, Trout BL. Molecular computations using robust hydrocarbon-water potentials for predicting gas hydrate phase equilibria Journal of Physical Chemistry B. 105: 10950-10960. DOI: 10.1021/Jp012292B |
0.546 |
|
| 2001 |
Mantz YA, Geiger FM, Molina LT, Molina MJ, Trout BL. First-principles theoretical study of molecular HCl adsorption on a hexagonal ice (0001) surface Journal of Physical Chemistry A. 105: 7037-7046. DOI: 10.1021/Jp010817U |
0.561 |
|
| 2001 |
Mantz YA, Geiger FM, Molina LT, Molina MJ, Trout BL. The interaction of HCl with the (0 0 0 1) face of hexagonal ice studied theoretically via Car-Parrinello molecular dynamics Chemical Physics Letters. 348: 285-292. DOI: 10.1016/S0009-2614(01)01103-4 |
0.543 |
|
| 2000 |
Mantz YA, Geiger FM, Molina LT, Molina MJ, Trout BL. First-principles molecular-dynamics study of surface disordering of the (0001) face of hexagonal ice Journal of Chemical Physics. 113: 10733-10743. DOI: 10.1063/1.1323959 |
0.53 |
|
| 1999 |
Trout BL, Parrinello M. Analysis of the dissociation of H2O in water using first-principles molecular dynamics Journal of Physical Chemistry B. 103: 7340-7345. DOI: 10.1021/Jp990548W |
0.304 |
|
| 1999 |
Sparks KA, Tester JW, Cao Z, Trout BL. Configurational properties of water clathrates: Monte Carlo and multidimensional integration versus the Lennard-Jones and Devonshire approximation Journal of Physical Chemistry B. 103: 6300-6308. DOI: 10.1021/Jp9903108 |
0.532 |
|
| 1998 |
Trout BL, Parrinello M. The dissociation mechanism of H2O in water studied by first-principles molecular dynamics Chemical Physics Letters. 288: 343-347. DOI: 10.1016/S0009-2614(98)00286-3 |
0.313 |
|
| 1997 |
Trout BL, Chakraborty AK, Bell AT. Diffusion and reaction in ZSM-5 studied by dynamic Monte Carlo Chemical Engineering Science. 52: 2265-2276. DOI: 10.1016/S0009-2509(97)00010-9 |
0.473 |
|
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