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1 on transfer between His64 and the zinc-bound solvent molecule.
2 idth is comparable with the size of a single solvent molecule.
3 a single side chain oxygen of Glu 60, and a solvent molecule.
4 e unsolvated nonacarbonyl to coordinate to a solvent molecule.
5 on, and the two Mn(II) ions are bridged by a solvent molecule.
6 ogen and boron atoms, partially ionizing the solvent molecule.
7 d Tyr(34) and extends to the manganese-bound solvent molecule.
8 te binding region at 4.2 A from the bridging solvent molecule.
9 etween the histidine and a metal-coordinated solvent molecule.
10 s could not collect any evidence for a bound solvent molecule.
11 six-membered transition state mediated by a solvent molecule.
12 ultaneously by a probe sphere representing a solvent molecule.
13 and in the presence of explicit, individual solvent molecules.
14 cavity containing a mixture of anions and/or solvent molecules.
15 ality of the bridging ligand and the size of solvent molecules.
16 utions, Deltax(u) depends on the size of the solvent molecules.
17 anocavity better than larger/cyclic nonpolar solvent molecules.
18 ide specific sites for binding small organic solvent molecules.
19 MP) solutes form weak complexes with toluene solvent molecules.
20 ir: the intramolecular cavity is filled with solvent molecules.
21 zable continuum medium (PCM) and as explicit solvent molecules.
22 eaction that may proceed via hydrogen-bonded solvent molecules.
23 ositive, indicating a process that liberates solvent molecules.
24 emaining space is occupied by coencapsulated solvent molecules.
25 ntropically favored by the liberation of the solvent molecules.
26 ces the results of simulations with explicit solvent molecules.
27 ing tert-butyl groups from interactions with solvent molecules.
28 om the enhanced long-range interactions with solvent molecules.
29 chains derived from adjacent subunits and to solvent molecules.
30 er by specific interactions with first shell solvent molecules.
31 gh intermolecular hydrogen bonding with DMSO solvent molecules.
32 ween the highly charged solute and the polar solvent molecules.
33 dual topochemical replacement of coordinated solvent molecules.
34 extensive hydrogen bond network mediated by solvent molecules.
35 ding interactions with this constellation of solvent molecules.
36 ination site is either vacant or occupied by solvent molecules.
37 d in the asymmetric unit plus a total of 327 solvent molecules.
38 -bonded assembly between the peptide and the solvent molecules.
39 e of the surrounding protein side-chains and solvent molecules.
40 Asp32L Asp76L, Tyr119L and Thr122L, and two solvent molecules.
41 ctions are mediated by two layers of ordered solvent molecules.
42 an R factor of 19.1 for 204 DNA atoms and 43 solvent molecules.
43 odel contains 332 atoms of the duplex and 67 solvent molecules.
44 ely to involve nonpolar side-chain groups or solvent molecules.
45 harge appears to be stabilized by additional solvent molecules.
46 eate multiple binding sites for guest and/or solvent molecules.
47 cids/nucleotides, small molecule ligands and solvent molecules.
48 as secondary coordination of counterions or solvent molecules.
49 ety and the leaving group being separated by solvent molecules.
50 nced by Na(+) and stabilized by coordinating solvent molecules.
51 could be explained by its interactions with solvent molecules.
52 well as its interactions with detergent and solvent molecules.
53 e of the axial CH3CN or 5CNU ligand with H2O solvent molecules.
54 were not believed to interact strongly with solvent molecules.
55 d L2, thanks to the presence of coordinating solvent molecules.
56 hedron) that can be occupied by a variety of solvent molecules.
57 ir enzyme, MutY, entails the organization of solvent molecules.
58 the intended organic linkers, but also with solvent molecules.
59 tion and are strongly solvated by a shell of solvent molecules.
60 l basis of interactions between proteins and solvent molecules.
61 ve binding sites through labile coordination solvent molecules.
62 variants of 1S that contain PP and different solvent molecules, 1S.PPex and 1S.PPex', respectively.
63 rt, strong hydrogen bond with the zinc-bound solvent molecule, a conclusion based on the observed oxy
65 ternary complex involving coordination of a solvent molecule, an observation that was further suppor
66 rms a hydrogen bond with the manganese-bound solvent molecule and is investigated by replacement usin
70 ly affected by the nature of the coordinated solvent molecule and thus lend support to the experiment
72 )); both are weakly affected by the explicit solvent molecules and by a bulk solvent represented by a
73 H NMR to probe the phase transitions of both solvent molecules and different hydrated phospholipids,
74 the sheets is the steric repulsions between solvent molecules and graphene before the desorption of
75 vely weak van der Waals interactions between solvent molecules and PgC5 leads to the formation of rob
76 ese differences illustrate the key role that solvent molecules and protein residues in the second coo
78 s ( approximately 70 ns total) with explicit solvent molecules and salt ions are carried out to probe
79 ants, such as N229I, favor an arrangement of solvent molecules and side-chains around the ligands sim
82 o the [Fe(6)] core, namely trans ligation of solvent molecules and variation in Mossbauer spectra, sp
83 ic solvents with a specified number of donor solvent molecules and with acidities leveled to those of
84 dinated by two histidines, a cysteine, and a solvent molecule, and is reminiscent of active sites fou
86 n bonds to the endonuclease, many via buried solvent molecules, and hydrophobic interactions at the c
87 onment as determined by the precise packing, solvent molecules, and overall crystal symmetry (space g
88 ble for the encapsulation of the cation or a solvent molecule are also produced, leading to partial r
89 ted 6 + 6 amine four chloride anions and two solvent molecules are buried inside a container-shaped m
91 netration of class Ia, while the cations and solvent molecules are found disordered within interconne
93 indicate that several layers of acetonitrile solvent molecules are immobilized at the interface with
97 r L29F and V68L Mb no discrete positions for solvent molecules are seen in the electron density maps
98 changes in hydrogen bonding with first shell solvent molecules are small; the rate enhancement arises
99 eactions involving protein ions and residual solvent molecules are the major extrinsic factors causin
101 e the vibrational Stark shifts of the nearby solvent molecules--arising from the change in the electr
102 atures associated with the reorganization of solvent molecules around a solute are obtained using mul
104 ton shuttle residue His64 and the zinc-bound solvent molecule as observed in crystal structures at 1.
105 ransition states in the presence of explicit solvent molecules as well as a continuum dielectric fiel
106 Folding was favored by larger-sized polar solvent molecules, as fewer such molecules could occupy
108 simulations show how the organization of the solvent molecules at the interface is controlled by the
109 esult of distinct structural roles played by solvent molecules at the transition state of each foldin
110 e PCy3 ligands (or a weak interaction with a solvent molecule) at the W center takes place in the tra
111 on of graphene is the last layer of confined solvent molecules between the graphene sheets, which res
115 urface, and (2) an unusually large number of solvent molecules buried in hydrophilic cavities between
116 xcitation of harmonics of vibration modes of solvent molecules by femtosecond laser pulses to produce
117 that H-bonding between glutamine 69 and this solvent molecule can strongly influence the redox activi
121 a layer of [Fe(sal2-trien)](+) complexes and solvent molecules (CHCl3, CHBr3, or CH2Br2) intercalated
122 40% trifluoroethanol showed that the organic solvent molecules clustered in the active site, were fou
123 sisting of 31 protein subunits together with solvent molecules containing approximately 3 million ato
124 e resonance (ENDOR) spectroscopy to identify solvent molecules coordinated to the active mixed-valenc
126 hat a hydrogen-bonded chain of three or more solvent molecules could occupy the cavity at a given tim
127 ase, subsequent activation by removal of the solvent molecules creates unsaturated 'open' metal sites
131 ion of 2 involves a double C-H activation of solvent molecules (en or DMSO) with the elimination of H
134 om crystallography and loss of initial guest solvent molecules, evidence of functional microporous be
136 xygen produced is quenched by the protonated solvent molecules faster than singlet oxygen reacts with
137 In the case of E162D MnSOD, an intervening solvent molecule fills the void created by the mutation
138 -transfer complex between a carotenoid and a solvent molecule for the origin of the long-lived specie
140 reveal that on addition of alkali metal the solvent molecules form voids of approximate radius 2.5-3
145 urface has domains commensurate in size with solvent molecules, gamma(SL) is determined not only by i
146 ving nucleophilic attack of the anion of the solvent molecule (generated by the catalyst) at the Si-O
147 at in most cases including only one explicit solvent molecule gives satisfactory results for pK(a) es
148 finding strongly supports the notion that a solvent molecule has moved into the heme pocket where it
151 degrees C, at which point most of the guest solvent molecules have been removed, as evidenced by sin
153 formation of complexes between reactants and solvent molecules; (ii) modifications to transition stat
154 uding a conserved network of hydrogen-bonded solvent molecules important for dioxygen activation.
155 erobic 3,4-PCD.PCA complex but coordinates a solvent molecule in the 3,4-PCD.INO and 3,4-PCD.NNO comp
156 he potential specific base character of this solvent molecule in the active-site mechanism of the enz
157 hyrins (the latter does not contain a buried solvent molecule in the anion-receptor complex), compare
158 s a general base to deprotonate an attacking solvent molecule in the case of 2 or the attacking 2-hyd
160 rent methods, because of the large number of solvent molecules in a system and the indistinguishabili
162 ach the solute molecule, together with a few solvent molecules in close proximity, is treated explici
163 rm's crystal packing reveals the presence of solvent molecules in lattice voids, Pt...Pt separations
164 allenges to existing theories on the role of solvent molecules in structural biology, and should offe
165 orientation and hydrogen bonding pattern of solvent molecules in the active site cavity, (3) the sid
171 is that the penetration of the redox site by solvent molecules in the reduced from at 295 K, which wa
172 t of theoretical calculations of the role of solvent molecules in the reduction TS of an S N2 reactio
174 t substitution that captures the presence of solvent molecules in the transition state structure.
176 CN are dominated by the fluctuations of the solvent molecules, in contrast to the observations on th
179 ity where positively charged side chains and solvent molecules interact with the phosphate moiety and
180 insight into the intricate interplay between solvent-molecule interactions that are responsible for d
181 h different molecular structures reveal that solvent molecules intercalate or form clathrates within
184 be the result of the fact that more than one solvent molecule is included in the 'bare' cage, making
185 titive solvent is enhanced when a ubiquitous solvent molecule is incorporated into the binding motif.
188 drogen bond exchange between the protein and solvent molecules is found to be important in the transi
189 the helical assembly, molecular pockets, and solvent molecules is further unraveled by explicit solve
190 rrelated motion of ions, injected holes, and solvent molecules is proposed to interpret the experimen
191 ln154, an H-bond donor to the Mn-coordinated solvent molecule, is slightly further away from Mn in ye
195 coordinated by a glutamate carboxyl and five solvent molecules may account for the stimulatory proper
198 d by His 16, His 18, Lys 102, Asp 250, and a solvent molecule (most likely a hydroxide ion) in a trig
201 in the ordered protein structures or ordered solvent molecules near the protein surface, but the pres
205 n of sodium carbonate, mesitylenic acid, and solvent molecules on sodium ion all are critical in iden
206 ctivity, and the effects of small numbers of solvent molecules on the reaction and compares the behav
209 oring residues via the interactions with the solvent molecules or other metal ions, such as SrII.
210 3 calculations which do not include explicit solvent molecules, or which include water as a model for
211 d [Mn(III)Mn(III)] cluster is bridged by two solvent molecules (oxo and hydroxo, respectively) togeth
215 to demonstrate the important role one buried solvent molecule plays in the selectivity and stoichiome
216 t of alpha+M indicates the displacement of a solvent molecule, possibly a chloride ion, from arginine
217 was also favored by smaller/acyclic nonpolar solvent molecules, probably because they could avoid con
218 by proton transfer with the self-protonated solvent molecules produced through photon irradiation.
219 on transfer from CsPbX3 NCs to dihalomethane solvent molecules producing halide ions via reductive di
221 and bistetradecyl derivatives, containing no solvent molecule, provided the first examples of direct
222 scribed herein, demonstrates that one buried solvent molecule provides stability to the receptor-anio
223 species with alkanes in solution without the solvent molecules rapidly displacing the bound alkane li
224 n decay, but in the n = 5 and 6 clusters the solvent molecules rearranged to stabilize and localize t
225 cages were crushed and became amorphous, the solvent molecules remained intact, playing a crucial rol
226 ometry optimization of the ion pairs without solvent molecules resulted in re-formation of the covale
227 nium centers are octahedrally coordinated by solvent molecules revealing the dissociation of both ind
228 h is the area transcribed by the radius of a solvent molecule rolled over the surface of the cluster.
229 ads to the conclusion that tunneling between solvent molecules separated by approximately 2 angstroms
232 whole molecule disorder and highly flexible solvent molecules sitting in macrocyclic and intermolecu
234 mber of backbone H bonds that are exposed to solvent molecules, suggesting that these regions have a
235 to depend on the nature of the incorporated solvent molecules, suggesting use of this or related mat
237 reasons such side-chains, as well as surface solvent molecules, tend to be somewhat disordered at roo
238 mechanism of this enzyme features a bridging solvent molecule that is proposed to initiate nucleophil
239 e Overhauser dynamic nuclear polarization of solvent molecules that approach nitroxide radical-based
240 tum coherences between a solute molecule and solvent molecules that are micrometers away; as long as
241 fects derive from slow exchanging protons or solvent molecules that in the crystal produce only small
242 butions from specific residues, ligands, and solvent molecules that make up the microenvironments aro
244 en the iron bound aspartate and the bridging solvent molecule, the DFT calculations of structures con
248 carboxylic acid surface is solvated by polar solvent molecules, the shear term is negligible and the
250 onded network connecting the manganese-bound solvent molecule to other residues in the active site.
251 riplet ground state or combines with a CO or solvent molecule to regenerate a penta-coordinated Fe sp
253 ion geometry due to the addition of a second solvent molecule to the metal coordination polyhedron.
254 on is interpreted in terms of the ability of solvent molecules to form competitive intermolecular hyd
257 e solvent network, the unique positioning of solvent molecule W2, and the significance of the dual co
260 se with the lowest energy comprised of three solvent molecules were directly bound to the central cat
261 le to characterize the molecular dynamics of solvent molecules when present inside intact SC and to s
262 hydrolysis is achieved by a metal-activated solvent molecule which symmetrically bridges the two Mn2
263 to putative translocation of an outer-sphere solvent molecule, which could destabilize the inhibited
264 he onset of rotational hindering from nearby solvent molecules, which arises as the average rotationa
266 orchestrate the organization of surrounding solvent molecules, which in turn dictates the helical or
267 smutase's active site Fe is coordinated by a solvent molecule, whose protonation state is coupled to
268 Specific coordination of two or three ether solvent molecules with lithium was found to be satisfact
269 ial properties, and chemical reaction of the solvent molecules with phenolic compounds were considere
270 ts arising from the interactions of spins of solvent molecules with spins of a solute should reveal t
271 solvation, direct interaction of additional solvent molecules with the Au atom diminishes reduction.
272 ic barriers dominated by the interactions of solvent molecules with the surface exist in a much wider
273 li metal is raised by binding of Lewis-basic solvent molecules, with concomitant changes in structure
274 dent on the size and shape of both guest and solvent molecules, with larger or nonplanar molecules wi
275 self does not define a consistent pattern of solvent molecules, with the exception of the mismatched
276 el depth, simply put the physical distance a solvent molecule would have to travel from a surface poi
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