Bernhardt L. Trout - Publications

Affiliations: 
Chemical Engineering Massachusetts Institute of Technology, Cambridge, MA, United States 

181 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
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  0.36
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  0.36
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  0.36
2017 Puri V, Brancazio D, Harinath E, Martinez AR, Desai PM, Jensen KD, Chun JH, Braatz RD, Myerson AS, Trout BL. Demonstration of Pharmaceutical Tablet Coating Process by Injection Molding Technology. International Journal of Pharmaceutics. PMID 29113803 DOI: 10.1016/j.ijpharm.2017.10.062  0.36
2017 Desai PM, Hogan RC, Brancazio D, Puri V, Jensen KD, Chun JH, Myerson AS, Trout BL. Integrated hot-melt extrusion - injection molding continuous tablet manufacturing platform: Effects of critical process parameters and formulation attributes on product robustness and dimensional stability. International Journal of Pharmaceutics. PMID 28844899 DOI: 10.1016/j.ijpharm.2017.08.097  0.36
2017 Puri V, Brancazio D, Desai PM, Jensen KD, Chun JH, Myerson AS, Trout BL. Development of Maltodextrin Based Immediate Release Tablets using an Integrated Twin-Screw Hot Melt Extrusion and Injection Molding Continuous Manufacturing Process. Journal of Pharmaceutical Sciences. PMID 28684263 DOI: 10.1016/j.xphs.2017.06.020  0.36
2016 Badruddoza AZ, Godfrin PD, Myerson AS, Trout BL, Doyle PS. Core-Shell Composite Hydrogels for Controlled Nanocrystal Formation and Release of Hydrophobic Active Pharmaceutical Ingredients. Advanced Healthcare Materials. PMID 27249402 DOI: 10.1002/adhm.201600266  1
2016 Lauer TM, Wood GP, Farkas D, Sathish HA, Samra HS, Trout BL. Molecular Investigation into the Mechanism of Non-Enzymatic Hydrolysis of Proteins and Predictive Algorithm for Susceptibility. Biochemistry. PMID 27194363 DOI: 10.1021/acs.biochem.5b01376  1
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  1
2016 Yu LX, Akseli I, Allen B, Amidon G, Bizjak TG, Boam A, Caulk M, Doleski D, Famulare J, Fisher AC, Furness S, Hasselbalch B, Havel H, Hoag SW, Iser R, ... ... Trout BL, et al. Advancing Product Quality: a Summary of the Second FDA/PQRI Conference. The Aaps Journal. PMID 26860627 DOI: 10.1208/s12248-016-9874-5  1
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  1
2015 Byrn S, Futran M, Thomas H, Jayjock E, Maron N, Meyer RF, Myerson AS, Thien MP, Trout BL. Achieving Continuous Manufacturing for Final Dosage Formation: Challenges and How to Meet Them May 20-21 2014 Continuous Manufacturing Symposium. Journal of Pharmaceutical Sciences. 104: 792-802. PMID 28756841 DOI: 10.1002/jps.24247  0.36
2015 Chopade PD, Sarma B, Santiso EE, Simpson J, Fry JC, Yurttas N, Biermann KL, Chen J, Trout BL, Myerson AS. On the connection between nonmonotonic taste behavior and molecular conformation in solution: The case of rebaudioside-A. The Journal of Chemical Physics. 143: 244301. PMID 26723665 DOI: 10.1063/1.4937946  1
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  1
2015 Courtois F, Agrawal NJ, Lauer TM, Trout BL. Rational design of therapeutic mAbs against aggregation through protein engineering and incorporation of glycosylation motifs applied to bevacizumab. Mabs. 0. PMID 26514585 DOI: 10.1080/19420862.2015.1112477  1
2015 Agrawal NJ, Helk B, Kumar S, Mody N, Sathish HA, Samra HS, Buck PM, Li L, Trout BL. Computational tool for the early screening of monoclonal antibodies for their viscosities. Mabs. 0. PMID 26399600 DOI: 10.1080/19420862.2015.1099773  1
2015 Courtois F, Schneider CP, Agrawal NJ, Trout BL. Rational Design of Biobetters with Enhanced Stability. Journal of Pharmaceutical Sciences. PMID 26096711 DOI: 10.1002/jps.24520  1
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  1
2015 Yageta S, Lauer TM, Trout BL, Honda S. Conformational and Colloidal Stabilities of Isolated Constant Domains of Human Immunoglobulin G and Their Impact on Antibody Aggregation under Acidic Conditions. Molecular Pharmaceutics. 12: 1443-55. PMID 25871775 DOI: 10.1021/mp500759p  1
2015 Byrn S, Futran M, Thomas H, Jayjock E, Maron N, Meyer RF, Myerson AS, Thien MP, Trout BL. Achieving continuous manufacturing for final dosage formation: challenges and how to meet them. May 20-21, 2014 Continuous Manufacturing Symposium. Journal of Pharmaceutical Sciences. 104: 792-802. PMID 25501530 DOI: 10.1002/jps.24247  1
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  1
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  1
2015 Lai TTC, Cornevin J, Ferguson S, Li N, Trout BL, Myerson AS. Control of Polymorphism in Continuous Crystallization via Mixed Suspension Mixed Product Removal Systems Cascade Design Crystal Growth and Design. 15: 3374-3382. DOI: 10.1021/acs.cgd.5b00466  1
2014 Bellucci MA, Trout BL. Bézier curve string method for the study of rare events in complex chemical systems. The Journal of Chemical Physics. 141: 074110. PMID 25149778 DOI: 10.1063/1.4893216  1
2014 Zen A, Trout BL, Guidoni L. Properties of reactive oxygen species by quantum Monte Carlo. The Journal of Chemical Physics. 141: 014305. PMID 25005287 DOI: 10.1063/1.4885144  1
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  1
2014 Agrawal NJ, Helk B, Trout BL. A computational tool to predict the evolutionarily conserved protein-protein interaction hot-spot residues from the structure of the unbound protein. Febs Letters. 588: 326-33. PMID 24239538 DOI: 10.1016/j.febslet.2013.11.004  1
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  1
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  1
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  1
2014 Eral HB, López-Mejías V, O'Mahony M, Trout BL, Myerson AS, Doyle PS. Biocompatible alginate microgel particles as heteronucleants and encapsulating vehicles for hydrophilic and hydrophobic drugs Crystal Growth and Design. 14: 2073-2082. DOI: 10.1021/cg500250e  0.36
2014 Zhang H, Lakerveld R, Heider PL, Tao M, Su M, Testa CJ, Dantonio AN, Barton PI, Braatz RD, Trout BL, Myerson AS, Jensen KF, Evans JMB. Application of continuous crystallization in an integrated continuous pharmaceutical pilot plant Crystal Growth and Design. 14: 2148-2157. DOI: 10.1021/cg401571h  1
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  1
2014 Ferguson S, Ortner F, Quon J, Peeva L, Livingston A, Trout BL, Myerson AS. Use of continuous MSMPR crystallization with integrated nanofiltration membrane recycle for enhanced yield and purity in API crystallization Crystal Growth and Design. 14: 617-627. DOI: 10.1021/cg401491y  1
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  1
2014 Padhye N, Parks DM, Slocum AH, Trout BL. A roll-bonding machine for polymeric films Proceedings - Aspe 2014 Annual Meeting. 357-360.  1
2014 Tan L, Davis RM, Myerson AS, Trout BL. Heterogeneous nucleation of APIs on engineered biocompatible polymer surfaces Pharmaceutical Discovery, Development and Manufacturing Forum 2014 - Core Programming Area At the 2014 Aiche Annual Meeting. 308.  1
2013 Mascia S, Heider PL, Zhang H, Lakerveld R, Benyahia B, Barton PI, Braatz RD, Cooney CL, Evans JM, Jamison TF, Jensen KF, Myerson AS, Trout BL. End-to-end continuous manufacturing of pharmaceuticals: integrated synthesis, purification, and final dosage formation. Angewandte Chemie (International Ed. in English). 52: 12359-63. PMID 24115355 DOI: 10.1002/anie.201305429  1
2013 Myerson AS, Trout BL. Chemistry. Nucleation from solution. Science (New York, N.Y.). 341: 855-6. PMID 23970690 DOI: 10.1126/science.1243022  1
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  1
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  1
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  1
2013 Xi L, Shah M, Trout BL. Hopping of water in a glassy polymer studied via transition path sampling and likelihood maximization. The Journal of Physical Chemistry. B. 117: 3634-47. PMID 23477660 DOI: 10.1021/jp3099973  1
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  1
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  1
2013 Brettmann BK, Cheng K, Myerson AS, Trout BL. Electrospun formulations containing crystalline active pharmaceutical ingredients. Pharmaceutical Research. 30: 238-46. PMID 22923352 DOI: 10.1007/s11095-012-0868-4  1
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  1
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  1
2013 Lauer TM, Wood GPF, Farkas D, Bishop S, Sathish H, Samra H, Trout BL. The role of primary sequence and secondary structure in the hydrolysis of peptide bonds in proteins Food, Pharmaceutical and Bioengineering Division 2013 - Core Programming Area At the 2013 Aiche Annual Meeting: Global Challenges For Engineering a Sustainable Future. 353.  1
2013 Diao Y, Myerson AS, Hatton TA, Trout BL, Mannsfeld S, Bao Z. Controlled nucleation and crystal growth for pharmaceutical, electronic and energy applications Education Division 2013 - Core Programming Area At the 2013 Aiche Annual Meeting: Global Challenges For Engineering a Sustainable Future. 56.  1
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  1
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  1
2012 Brettmann BK, Tsang S, Forward KM, Rutledge GC, Myerson AS, Trout BL. Free surface electrospinning of fibers containing microparticles. Langmuir : the Acs Journal of Surfaces and Colloids. 28: 9714-21. PMID 22621200 DOI: 10.1021/la301422x  1
2012 Brettmann BK, Myerson AS, Trout BL. Solid-state nuclear magnetic resonance study of the physical stability of electrospun drug and polymer solid solutions. Journal of Pharmaceutical Sciences. 101: 2185-93. PMID 22411707 DOI: 10.1002/jps.23107  1
2012 Brettmann B, Bell E, Myerson A, Trout B. Solid-state NMR characterization of high-loading solid solutions of API and excipients formed by electrospinning Journal of Pharmaceutical Sciences. 101: 1538-1545. PMID 22213488 DOI: 10.1002/jps.23032  1
2012 Wang M, Rutledge GC, Myerson AS, Trout BL. Production and characterization of carbamazepine nanocrystals by electrospraying for continuous pharmaceutical manufacturing. Journal of Pharmaceutical Sciences. 101: 1178-88. PMID 22189503 DOI: 10.1002/jps.23024  1
2012 Diao Y, Whaley KE, Helgeson ME, Woldeyes MA, Doyle PS, Myerson AS, Hatton TA, Trout BL. Gel-induced selective crystallization of polymorphs. Journal of the American Chemical Society. 134: 673-84. PMID 22136445 DOI: 10.1021/ja210006t  1
2012 Kayser V, Chennamsetty N, Voynov V, Helk B, Forrer K, Trout BL. A screening tool for therapeutic monoclonal antibodies: Identifying the most stable protein and its best formulation based on thioflavin T binding. Biotechnology Journal. 7: 127-32. PMID 21953825 DOI: 10.1002/biot.201100366  1
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  1
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  1
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  1
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  1
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  1
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  1
2012 Agrawal NJ, Lauer TM, Hernandez-Guzman F, Helk B, Trout BL. Formulation - Monoclonal antibodies | Maximize your mabs Pharmaceutical Formulation and Quality 1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2011 Kayser V, Chennamsetty N, Voynov V, Helk B, Trout BL. Conformational stability and aggregation of therapeutic monoclonal antibodies studied with ANS and Thioflavin T binding. Mabs. 3: 408-11. PMID 21540645 DOI: 10.4161/mabs.3.4.15677  1
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  1
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  1
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  1
2011 Diao Y, Helgeson ME, Myerson AS, Hatton TA, Doyle PS, Trout BL. Controlled nucleation from solution using polymer microgels. Journal of the American Chemical Society. 133: 3756-9. PMID 21344857 DOI: 10.1021/ja110801g  1
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  1
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  1
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  1
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  1
2011 Kayser V, Chennamsetty N, Voynov V, Forrer K, Helk B, Trout BL. Glycosylation influences on the aggregation propensity of therapeutic monoclonal antibodies. Biotechnology Journal. 6: 38-44. PMID 20949542 DOI: 10.1002/biot.201000091  1
2011 Kayser V, Chennamsetty N, Voynov V, Helk B, Trout BL. Tryptophan-tryptophan energy transfer and classification of tryptophan residues in proteins using a therapeutic monoclonal antibody as a model. Journal of Fluorescence. 21: 275-88. PMID 20886272 DOI: 10.1007/s10895-010-0715-0  1
2011 Chadwick K, Myerson A, Trout B. Polymorphic control by heterogeneous nucleation - A new method for selecting crystalline substrates Crystengcomm. 13: 6625-6627. DOI: 10.1039/c1ce05871a  1
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  1
2011 Schaber SD, Gerogiorgis DI, Ramachandran R, Evans JMB, Barton PI, Trout BL. Economic analysis of integrated continuous and batch pharmaceutical manufacturing: A case study Industrial and Engineering Chemistry Research. 50: 10083-10092. DOI: 10.1021/ie2006752  1
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  1
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  1
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  1
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  1
2010 Voynov V, Chennamsetty N, Kayser V, Wallny HJ, Helk B, Trout BL. Design and application of antibody cysteine variants. Bioconjugate Chemistry. 21: 385-92. PMID 20092294 DOI: 10.1021/bc900509s  1
2010 Ovchinnikov V, Trout BL, Karplus M. Mechanical coupling in myosin V: a simulation study. Journal of Molecular Biology. 395: 815-33. PMID 19853615 DOI: 10.1016/j.jmb.2009.10.029  1
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  1
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  1
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  1
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  1
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  1
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  1
2009 Chennamsetty N, Voynov V, Kayser V, Helk B, Trout BL. Design of therapeutic proteins with enhanced stability. Proceedings of the National Academy of Sciences of the United States of America. 106: 11937-42. PMID 19571001 DOI: 10.1073/pnas.0904191106  1
2009 Chennamsetty N, Helk B, Voynov V, Kayser V, Trout BL. Aggregation-prone motifs in human immunoglobulin G. Journal of Molecular Biology. 391: 404-13. PMID 19527731 DOI: 10.1016/j.jmb.2009.06.028  1
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  1
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  1
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  1
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  1
2008 Pong BK, Trout BL, Lee JY. Modified ligand-exchange for efficient solubilization of CdSe/ZnS quantum dots in water: a procedure guided by computational studies. Langmuir : the Acs Journal of Surfaces and Colloids. 24: 5270-6. PMID 18412382 DOI: 10.1021/la703431j  1
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  1
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  1
2008 Trout BL. Why philosophical history is essential to teaching the second law of thermodynamics Aip Conference Proceedings. 1033: 288-290. DOI: 10.1063/1.2979045  1
2008 Santiso EE, Trout BL. Minimum free energy pathways for the nucleation of molecular crystals Aiche Annual Meeting, Conference Proceedings 1
2008 Schneider CP, Trout BL. The design and synthesis of novel excipients for the suppression of protein aggregation Aiche Annual Meeting, Conference Proceedings 1
2008 Shukla D, Trout BL. Preferential interaction parameters of proteins in mixed solvents Aiche Annual Meeting, Conference Proceedings 1
2008 Kayser V, Voynov V, Chennamsetty N, Helk B, Forrer K, Trout BL. Elucidating therapeutic monoclonal antibody aggregation Aiche Annual Meeting, Conference Proceedings 1
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  1
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  1
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  1
2007 Pong BK, Elim HI, Chong JX, Ji W, Trout BL, Lee JY. New insights on the nanoparticle growth mechanism in the citrate reduction of gold(III) salt: Formation of the Au nanowire intermediate and its nonlinear optical properties Journal of Physical Chemistry C. 111: 6281-6287. DOI: 10.1021/jp068666o  1
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.  1
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  0.4
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  1
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  1
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  1
2006 Peters B, Trout BL. Asparagine deamidation: pH-dependent mechanism from density functional theory. Biochemistry. 45: 5384-92. PMID 16618128 DOI: 10.1021/bi052438n  1
2006 Tang H, Trout BL. Rational design of selective, sulfur-resistant oxidation emissions catalysts. The Journal of Physical Chemistry. B. 110: 6856-63. PMID 16570995 DOI: 10.1021/jp054112u  1
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  1
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  1
2005 Tang H, Trout BL. NO Chemisorption on Pt(111), Rh/Pt(111), and Pd/Pt(111). The Journal of Physical Chemistry. B. 109: 17630-4. PMID 16853256 DOI: 10.1021/jp052668b  1
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  1
2005 Tang H, Trout BL. Electronic composition-property relationship applied to SO2 chemisorption on Pt111 surfaces, alloys, and overlayers. The Journal of Physical Chemistry. B. 109: 6948-51. PMID 16851787 DOI: 10.1021/jp050483z  1
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  1
2005 Pong BK, Lee JY, Trout BL. First principles computational study for understanding the interactions between ssdna and gold nanoparticles: adsorption of methylamine on gold nanoparticulate surfaces. Langmuir : the Acs Journal of Surfaces and Colloids. 21: 11599-603. PMID 16316088 DOI: 10.1021/la052116k  1
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  0.4
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  1
2005 Lo CS, Radhakrishnan R, Trout BL. Application of transition path sampling methods in catalysis: A new mechanism for C-C bond formation in the methanol coupling reaction in chabazite Catalysis Today. 105: 93-105. DOI: 10.1016/j.cattod.2005.04.005  1
2005 Gu C, Lustig SR, Trout BL. Solvation model based on order parameters and fast sampling method for the calculation of the solvation free energies of the peptides Aiche Annual Meeting, Conference Proceedings. 129.  1
2005 Peters B, Trout BL. Dft study and kinetic model of deamidation: Applications to protein stabilization Aiche Annual Meeting, Conference Proceedings. 10595.  1
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.  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2004 Tang H, Van Der Ven A, Trout BL. Phase diagram of oxygen adsorbed on platinum (111) by first-principles investigation Physical Review B - Condensed Matter and Materials Physics. 70: 045420-1-045420-10. DOI: 10.1103/PhysRevB.70.045420  1
2004 Tang H, Van Der Ven A, Trout BL. Lateral interactions between oxygen atoms adsorbed on platinum (111) by first principles Molecular Physics. 102: 273-279. DOI: 10.1080/0026897042000178088  1
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  1
2004 Lin X, Schneider WF, Trout BL. Chemistry of sulfur oxides on transition metals. III. Oxidation of so 2 and self-diffusion of O, SO 2, and SO 3 on Pt(111) Journal of Physical Chemistry B. 108: 13329-13340. DOI: 10.1021/jp048507  1
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  1
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  1
2004 Lin X, Schneider WF, Trout BL. Chemistry of sulfur oxides on transition metals. II. Thermodynamics of sulfur oxides on platinum(111) Journal of Physical Chemistry B. 108: 250-264.  1
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  1
2003 Radhakrishnan R, Trout BL. Nucleation of crystalline phases of water in homogeneous and inhomogeneous environments. Physical Review Letters. 90: 158301. PMID 12732077  1
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  1
2003 Baynes BM, Trout BL. Proteins in Mixed Solvents: A Molecular-level Perspective Journal of Physical Chemistry B. 107: 14058-14067.  1
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.  1
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  1
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  1
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  1
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  1
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  1
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.  1
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  1
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  1
2001 Lin X, Ramer NJ, Rappe AM, Hass KC, Schneider WF, Trout BL. Effect of particle size on the adsorption of O and S atoms on Pt: A density-functional theory study Journal of Physical Chemistry B. 105: 7739-7747. DOI: 10.1021/jp011133p  1
2001 Bazant MZ, Trout BL. A method to extract potentials from the temperature dependence of Langmuir constants for clathrate-hydrates Physica a: Statistical Mechanics and Its Applications. 300: 139-173. DOI: 10.1016/S0378-4371(01)00339-9  1
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  1
2001 Trout BL. Car-Parrinello methods in chemical engineering: Their scope and potential Advances in Chemical Engineering. 28: 353-397.  1
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.  1
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  1
2000 Trout BL, Suits BH, Gorte RJ, White D. Molecular Motions of Hydrogen Bonded CH3CN in the Zeolite Chabazite: Comparison of First-Principles Molecular Dynamics Simulations with Results from 1H, 2H, and 13C NMR Journal of Physical Chemistry B. 104: 11734-11747.  1
2000 Lau KKS, Gleason KK, Trout BL. Thermochemistry of gas phase CF2 reactions: A density functional theory study Journal of Chemical Physics. 113: 4103-4108.  1
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.  1
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.  1
1998 Trout BL, Parrinello M. The dissociation mechanism of H2O in water studied by first-principles molecular dynamics Chemical Physics Letters. 288: 343-347.  1
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  1
1996 Trout BL, Chakraborty AK, Bell AT. Analysis of the thermochemistry of NOx decomposition over CuZSM-5 based on quantum chemical and statistical mechanical calculations Journal of Physical Chemistry. 100: 17582-17592.  1
1996 Trout BL, Chakraborty AK, Bell AT. Local spin density functional theory study of copper ion-exchanged ZSM-5 Journal of Physical Chemistry. 100: 4173-4179.  1
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