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	1.	AM1 Specific Reaction Parameters for Reactions of Hydroxide Ion with Halomethanes in Complex Environments: Development and Testing. [electronic resource] by Liang, Shuai Roitberg, Adrian E Producer: 20151124 In: Journal of chemical theory and computation vol. 9 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	2.	Modulation of catalytic function by differential plasticity of the active site: case study of Trypanosoma cruzi trans-sialidase and Trypanosoma rangeli sialidase. [electronic resource] by Demir, Ozlem Roitberg, Adrian E Producer: 20090528 In: Biochemistry vol. 48 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	3.	Simulating temperature jumps for protein folding. [electronic resource] by Kim, Seonah Roitberg, Adrian E Producer: 20080417 In: The journal of physical chemistry. B vol. 112 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	4.	Constant pH replica exchange molecular dynamics in biomolecules using a discrete protonation model. [electronic resource] by Meng, Yilin Roitberg, Adrian E Publication details: Journal of chemical theory and computation Apr 2010 In: Journal of chemical theory and computation vol. 6 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	5.	Theoretical study of the isomerization mechanism of azobenzene and disubstituted azobenzene derivatives. [electronic resource] by Crecca, Christina R Roitberg, Adrian E Producer: 20070727 In: The journal of physical chemistry. A vol. 110 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	6.	Trypanosoma cruzi trans-sialidase as a drug target against Chagas disease (American trypanosomiasis). [electronic resource] by Miller, Bill R Roitberg, Adrian E Producer: 20140516 In: Future medicinal chemistry vol. 5 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	7.	Design of e-pharmacophore models using compound fragments for the trans-sialidase of Trypanosoma cruzi: screening for novel inhibitor scaffolds. [electronic resource] by Miller, Bill R Roitberg, Adrian E Producer: 20140527 In: Journal of molecular graphics & modelling vol. 45 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	8.	Proton transfer facilitated by ligand binding. An energetic analysis of the catalytic mechanism of Trypanosoma cruzi trans-sialidase. [electronic resource] by Pierdominici-Sottile, Gustavo Roitberg, Adrian E Producer: 20110414 In: Biochemistry vol. 50 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	9.	Fitting of dihedral terms in classical force fields as an analytic linear least-squares problem. [electronic resource] by Hopkins, Chad W Roitberg, Adrian E Producer: 20150721 In: Journal of chemical information and modeling vol. 54 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	10.	Enhancing Conformation and Protonation State Sampling of Hen Egg White Lysozyme Using pH Replica Exchange Molecular Dynamics. [electronic resource] by Swails, Jason M Roitberg, Adrian E Producer: 20151130 In: Journal of chemical theory and computation vol. 8 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	11.	Optimization of Umbrella Sampling Replica Exchange Molecular Dynamics by Replica Positioning. [electronic resource] by Sabri Dashti, Danial Roitberg, Adrian E Producer: 20151222 In: Journal of chemical theory and computation vol. 9 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	12.	Retraction of "Rationalizing the pH-Activity Response of [electronic resource] by Gupta, Pancham Lal Roitberg, Adrian E Publication details: The journal of physical chemistry. B 06 2020 In: The journal of physical chemistry. B vol. 124 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13.	The generalized Boltzmann distribution is the only distribution in which the Gibbs-Shannon entropy equals the thermodynamic entropy. [electronic resource] by Gao, Xiang Gallicchio, Emilio Roitberg, Adrian E Publication details: The Journal of chemical physics Jul 2019 In: The Journal of chemical physics vol. 151 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	14.	All-atom structure prediction and folding simulations of a stable protein. [electronic resource] by Simmerling, Carlos Strockbine, Bentley Roitberg, Adrian E Producer: 20021119 In: Journal of the American Chemical Society vol. 124 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	15.	Coupling of replica exchange simulations to a non-Boltzmann structure reservoir. [electronic resource] by Roitberg, Adrian E Okur, Asim Simmerling, Carlos Producer: 20070607 In: The journal of physical chemistry. B vol. 111 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	16.	Exchange frequency in replica exchange molecular dynamics. [electronic resource] by Sindhikara, Daniel Meng, Yilin Roitberg, Adrian E Producer: 20080403 In: The Journal of chemical physics vol. 128 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	17.	Multidimensional Replica Exchange Simulations for Efficient Constant pH and Redox Potential Molecular Dynamics. [electronic resource] by Cruzeiro, Vinícius Wilian D Roitberg, Adrian E Producer: 20190212 In: Journal of chemical theory and computation vol. 15 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	18.	ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules. [electronic resource] by Smith, Justin S Isayev, Olexandr Roitberg, Adrian E Producer: 20180223 In: Scientific data vol. 4 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	19.	pH-replica exchange molecular dynamics in proteins using a discrete protonation method. [electronic resource] by Sabri Dashti, Danial Meng, Yilin Roitberg, Adrian E Producer: 20121203 In: The journal of physical chemistry. B vol. 116 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	20.	Free-energy computations identify the mutations required to confer trans-sialidase activity into Trypanosoma rangeli sialidase. [electronic resource] by Pierdominici-Sottile, Gustavo Palma, Juliana Roitberg, Adrian E Producer: 20140919 In: Proteins vol. 82 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)

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Your search returned 105 results.