Luận án Computational studies of s-containing drugs binding to gold clusters for applications in drug delivery
This thesis provides a concise analysis of the structural evolution, stability trends, and energetic characteristics of small gold clusters ranging from two to twenty atoms. Next we present a thorough investigation on the adsorption and desorption behaviors of certain anti-cancer drugs on a gold nanostructured surface, as well as the chemical enhancement of surface-enhanced Raman spectroscopy (SERS). Small Aun clusters are utilized as reactant models to simulate the surface of gold nanoparticles. The impact of an aqueous solution on the structural, energetic, and spectroscopic characteristics of the resulting complexes is evaluated using the IEF-PCM model. The 6MP molecule prefers to bind with Au metals via the S-atom of the thione group and is further stabilized by the N−H∙∙∙Au contact. However, in an acidic solution when the drug mainly exists in the thiol form, the interaction was mostly dominated by the weak AuH−S interaction, rather than the stronger covalent Au−S bond. Binding energies are substantially reduced from −29 kcal/mol in a vacuum to −22 and −11 kcal/mol in neutral and acidic solutions, respectively. Investigation into the frontier MOs also revealed that the forward donation from HOMO(6MP) to LUMO(Au20) is a main ingredient for the 6MP−Au chemical bonding. A comparison of current computed results with previously measured SERS spectra allowed the preferable orientation of drug molecules on the gold surface to be verified. In a neutral solution, both N−H bending and stretching modes are the predominant factors leading to the SERS enhancement as they are directly oriented to the gold surface. In an acidic environment, the most enhanced peak is found in the fingerprint region and mainly arises from the AuH−S bond rather than the aromatic ring-gold surface π overlap as previously assumed.
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446000000
N -3.637646000000 -3.558729000000 -0.468602000000
H -2.723520000000 -3.156118000000 -0.694150000000
H -3.669112000000 -4.540191000000 -0.220282000000
N -4.736874000000 -1.458656000000 -0.512815000000
S -6.258556000000 -3.344967000000 0.253694000000
H -8.483571000000 -1.342995000000 1.571291000000
H -8.729933000000 -0.045036000000 -1.187636000000
H -7.778610000000 2.041957000000 -0.102910000000
H -6.230564000000 0.844323000000 -1.542001000000
H -10.552638000000 -0.292237000000 0.547733000000
N -9.911403000000 0.504694000000 0.507695000000
C -10.577766000000 1.575604000000 -0.242908000000
C -11.943569000000 1.900244000000 0.356918000000
H -10.698527000000 1.316813000000 -1.317437000000
H -9.946188000000 2.477553000000 -0.209550000000
C -12.662497000000 3.024424000000 -0.388685000000
H -12.566576000000 0.989835000000 0.343559000000
H -11.810267000000 2.170442000000 1.416172000000
H -13.642939000000 3.235852000000 0.059307000000
H -12.076630000000 3.955216000000 -0.364847000000
H -12.827259000000 2.761617000000 -1.444054000000
H -3.902793000000 -0.935713000000 -0.813532000000
Au -1.371917000000 -0.904801000000 -2.532189000000
Au -0.023608000000 -3.068750000000 -1.035218000000
Au 0.283494000000 -2.850252000000 1.630578000000
Au -0.693037000000 -0.436115000000 3.059892000000
Au -1.901657000000 1.538894000000 1.679391000000
Au -2.261936000000 1.290446000000 -1.248597000000
Au -1.079278000000 -0.778960000000 0.279723000000
Au 1.532554000000 -1.351669000000 -2.861701000000
Au 0.538740000000 1.002895000000 -1.651522000000
Au -0.335319000000 3.241349000000 -0.157874000000
Au 1.952141000000 -1.285149000000 -0.058339000000
Au 2.204554000000 -0.897314000000 2.731247000000
Au 0.904736000000 1.261883000000 1.441235000000
Au 2.315817000000 2.833715000000 -0.445299000000
Au 3.296604000000 0.427913000000 -1.857706000000
Au 3.651067000000 0.668428000000 1.080428000000
PL11
Au -0.351190000000 -3.121573000000 -3.733449000000
Au 0.626834000000 -2.466734000000 4.300174000000
Au -3.033118000000 3.489602000000 0.150578000000
Au 4.961569000000 2.246347000000 -0.708046000000
Cys(−H+)_1
S -2.017181000000 -0.476314000000 -0.137878000000
H -0.312442000000 -1.257338000000 -0.481662000000
C -0.924865000000 0.532330000000 0.970095000000
H -0.773396000000 0.004763000000 1.923335000000
H -1.420862000000 1.488058000000 1.193744000000
C 0.446529000000 0.857233000000 0.359584000000
H 1.013085000000 1.467311000000 1.081132000000
N 0.262678000000 1.652898000000 -0.870310000000
H -0.385470000000 1.123171000000 -1.466686000000
C 1.324409000000 -0.379900000000 0.094945000000
O 0.727893000000 -1.441982000000 -0.457890000000
O 2.533382000000 -0.377088000000 0.317546000000
H 1.148602000000 1.719359000000 -1.376637000000
Cys(−H+)_2
S -2.020513000000 -0.329801000000 -0.613800000000
C -1.027155000000 -0.358893000000 0.939997000000
H -0.785361000000 -1.391444000000 1.228997000000
H -1.602517000000 0.088848000000 1.765214000000
C 0.299129000000 0.410353000000 0.803700000000
H 0.747859000000 0.537418000000 1.803656000000
N 0.158984000000 1.732783000000 0.164004000000
H 0.097672000000 2.481941000000 0.852515000000
H 1.422308000000 1.256765000000 -0.808083000000
C 1.336066000000 -0.385220000000 -0.015739000000
O 1.627115000000 -1.555514000000 0.185248000000
O 1.924682000000 0.366501000000 -0.955949000000
H -0.727251000000 1.688473000000 -0.371657000000
PL12
Au6-Cys(−H+)
S 4.495227000000 0.921597000000 1.426109000000
C 5.447064000000 1.000522000000 -0.153818000000
H 6.500341000000 1.117751000000 0.142950000000
H 5.161302000000 1.882261000000 -0.736445000000
C 5.289556000000 -0.232650000000 -1.047381000000
H 4.292779000000 -0.247374000000 -1.501401000000
N 5.480253000000 -1.480222000000 -0.238428000000
H 4.819942000000 -2.221169000000 -0.488023000000
H 6.463368000000 -1.754802000000 -0.551595000000
C 6.416092000000 -0.265720000000 -2.135937000000
O 6.327827000000 0.567571000000 -3.060603000000
O 7.322456000000 -1.134691000000 -1.916216000000
H 5.373564000000 -1.269129000000 0.771047000000
Au 2.270749000000 0.536529000000 0.802215000000
Au 0.254773000000 -1.200535000000 0.347821000000
Au -0.178213000000 1.476727000000 0.176530000000
Au -1.822739000000 -2.863261000000 -0.086759000000
Au -2.663680000000 2.331715000000 -0.428724000000
Au -2.354754000000 -0.285826000000 -0.291436000000
Au8-Cys(−H+)
S 5.251231000000 0.538286000000 1.333822000000
C 6.098428000000 0.895212000000 -0.265420000000
H 7.167573000000 0.979784000000 -0.017582000000
H 5.770906000000 1.856573000000 -0.673970000000
C 5.894331000000 -0.171676000000 -1.342412000000
H 4.862105000000 -0.147279000000 -1.708795000000
N 6.186962000000 -1.531694000000 -0.782307000000
H 5.523808000000 -2.244002000000 -1.098650000000
H 7.143244000000 -1.709160000000 -1.226545000000
PL13
C 6.922978000000 0.026414000000 -2.507900000000
O 6.741346000000 1.007689000000 -3.256730000000
O 7.859994000000 -0.838037000000 -2.522713000000
H 6.172960000000 -1.506127000000 0.252650000000
Au 0.850843000000 -1.243515000000 0.344865000000
Au 0.620813000000 1.447827000000 0.306987000000
Au -2.115426000000 1.274058000000 -0.181660000000
Au -1.887262000000 -1.490470000000 -0.123220000000
Au -0.897646000000 3.619936000000 -0.007985000000
Au -0.339147000000 -3.624859000000 0.138244000000
Au 2.995746000000 0.303486000000 0.791881000000
Au -4.218733000000 -0.298834000000 -0.515469000000
Au20-Cys(−H+)
S -6.717706000000 2.452364000000 0.022209000000
C -7.460587000000 0.879189000000 -0.601494000000
H -6.853923000000 0.492435000000 -1.431238000000
H -8.451889000000 1.125771000000 -1.000601000000
C -7.666008000000 -0.203678000000 0.455939000000
H -8.330702000000 0.158933000000 1.247626000000
N -6.371024000000 -0.647932000000 1.070914000000
H -6.411457000000 -0.699494000000 2.091976000000
H -6.313424000000 -1.636828000000 0.652778000000
C -8.260840000000 -1.501718000000 -0.205170000000
O -9.420427000000 -1.423212000000 -0.655359000000
O -7.454994000000 -2.490715000000 -0.221152000000
H -5.567491000000 -0.039924000000 0.810714000000
Au -4.408937000000 1.963954000000 0.064500000000
Au -2.367444000000 1.035605000000 1.679406000000
Au -2.876799000000 -0.186105000000 -0.877273000000
Au -1.805872000000 2.451592000000 -0.745221000000
Au -0.349422000000 0.116036000000 3.256239000000
Au -0.892679000000 -1.244211000000 0.849695000000
Au 0.308626000000 1.641079000000 0.959994000000
Au -1.386526000000 -2.275414000000 -1.741098000000
Au -0.252240000000 0.321041000000 -1.807870000000
Au 0.770459000000 2.930637000000 -1.512974000000
PL14
Au 1.804719000000 -0.837851000000 4.671003000000
Au 0.842761000000 -3.280694000000 -0.060164000000
Au 1.346905000000 -2.136612000000 2.329118000000
Au 2.464596000000 0.586727000000 2.453376000000
Au 3.004957000000 1.927295000000 0.175295000000
Au 0.293559000000 -4.284675000000 -2.527260000000
Au 1.443039000000 -1.819793000000 -2.541832000000
Au 2.480886000000 0.667000000000 -2.435376000000
Au 3.428160000000 3.196553000000 -2.188076000000
Au 2.092233000000 -0.744753000000 -0.015490000000
Au6∙6MP_1
Au -0.094806000000 1.328034000000 -0.462444000000
Au -2.281708000000 -2.612047000000 0.352569000000
Au -2.408368000000 0.005904000000 0.408601000000
Au 2.106920000000 -0.012437000000 -1.155495000000
Au -2.265775000000 2.622777000000 0.337292000000
Au -0.102604000000 -1.335274000000 -0.454195000000
S 4.428062000000 -0.017661000000 -1.583033000000
C 5.225042000000 -0.006572000000 -0.111844000000
C 4.656998000000 0.005251000000 1.172073000000
N 6.587589000000 -0.008990000000 -0.140298000000
C 5.440137000000 0.013752000000 2.299241000000
N 3.382718000000 0.011621000000 1.668521000000
C 7.288624000000 -0.000893000000 0.933287000000
N 6.786001000000 0.010580000000 2.176181000000
N 4.723109000000 0.024599000000 3.425870000000
C 3.483386000000 0.022928000000 2.997633000000
H 2.529632000000 0.008177000000 1.105885000000
H 8.369393000000 -0.003287000000 0.856908000000
H 7.376657000000 0.016704000000 2.994436000000
H 2.615251000000 0.029883000000 3.637217000000
PL15
Au8∙6MP_1
Au -0.920006000000 -0.747639000000 -0.699880000000
Au -0.169425000000 1.767267000000 -0.317431000000
Au 2.376678000000 0.847046000000 0.321210000000
Au 1.551265000000 -1.773018000000 -0.014885000000
Au 1.851043000000 3.399994000000 0.111185000000
Au -0.401575000000 -3.324407000000 -0.827624000000
Au -2.734706000000 1.201137000000 -0.659873000000
Au 3.949817000000 -1.186520000000 0.840626000000
S -5.041847000000 1.618180000000 -0.617935000000
C -5.738448000000 0.628570000000 0.537661000000
C -5.115147000000 -0.359230000000 1.316196000000
N -7.076152000000 0.776874000000 0.753303000000
C -5.826839000000 -1.107763000000 2.221212000000
N -3.843719000000 -0.850488000000 1.427234000000
C -7.708275000000 0.063129000000 1.610312000000
N -7.151782000000 -0.888215000000 2.373582000000
N -5.070323000000 -2.004218000000 2.858603000000
C -3.877267000000 -1.814604000000 2.346024000000
H -3.029820000000 -0.536098000000 0.894132000000
H -8.771515000000 0.221190000000 1.746071000000
H -7.688751000000 -1.428387000000 3.035579000000
H -2.994941000000 -2.370609000000 2.620731000000
Au20∙6MP_1
Au -2.985591000000 -1.620220000000 1.347895000000
Au -2.026906000000 0.741941000000 2.825119000000
PL16
Au -1.124942000000 2.896065000000 1.478715000000
Au -1.124695000000 2.896966000000 -1.476522000000
Au -2.026618000000 0.743789000000 -2.824408000000
Au -2.985774000000 -1.619269000000 -1.348961000000
Au -2.193291000000 0.736018000000 0.000299000000
Au -0.393685000000 -1.765770000000 2.825555000000
Au -0.524439000000 -1.894658000000 -0.000838000000
Au -0.393548000000 -1.763498000000 -2.826927000000
Au 0.507366000000 0.595989000000 1.595165000000
Au 1.453161000000 2.750087000000 0.001075000000
Au 0.508355000000 0.597544000000 -1.595799000000
Au 1.929872000000 -1.865138000000 -1.422407000000
Au 1.929694000000 -1.866254000000 1.421012000000
Au 2.849030000000 0.450568000000 0.000305000000
Au -2.832977000000 -1.539810000000 4.064059000000
Au -0.142399000000 4.965941000000 0.001801000000
Au -2.832933000000 -1.536958000000 -4.065078000000
Au 4.304881000000 -1.919763000000 -0.000584000000
N 6.463272000000 0.508683000000 0.000641000000
C 7.290880000000 -0.600731000000 0.000527000000
C 6.877974000000 1.807413000000 0.000713000000
S 6.702586000000 -2.195610000000 0.000503000000
C 8.660844000000 -0.236881000000 0.000477000000
N 8.134357000000 2.189172000000 0.000672000000
H 6.078323000000 2.549523000000 0.000863000000
C 8.981132000000 1.137402000000 0.000549000000
N 9.800825000000 -1.007786000000 0.000287000000
N 10.349811000000 1.178275000000 0.000578000000
C 10.784330000000 -0.133149000000 0.000336000000
H 11.842112000000 -0.381579000000 0.000255000000
H 5.442085000000 0.316745000000 0.000726000000
H 10.917060000000 2.020356000000 0.000700000000
Au2
Au 0.000000000 0.000000000 1.262158000
Au 0.000000000 0.000000000 -1.262158000
Au3
Au -1.401067000 0.729500000 0.000000000
Au 1.401067000 0.729502000 0.000000000
Au 0.000000000 -1.459002000 0.000000000
PL17
Au4-I
Au 0.000000000 0.000000000 2.330833000
Au 0.000000000 1.304719000 0.000000000
Au 0.000000000 0.000000000 -2.330833000
Au 0.000000000 -1.304719000 0.000000000
Au4-II
Au 0.000000000 1.289622000 -1.796566000
Au 0.000000000 -1.289622000 -1.796566000
Au 0.000000000 0.000000000 3.052123000
Au 0.000000000 0.000000000 0.541010000
Au5
Au 0.918570000 2.606741000 0.000000000
Au -1.413556000 1.332792000 0.000000000
Au -1.413556000 -1.332792000 0.000000000
Au 0.918570000 -2.606741000 0.000000000
Au 0.989972000 0.000000000 0.000000000
Au6
Au 2.616986000 1.510918000 0.000000000
Au 0.000000000 1.596226000 0.000000000
Au 1.382372000 -0.798113000 0.000000000
Au -2.616986000 1.510918000 0.000000000
Au 0.000000000 -3.021836000 0.000000000
Au -1.382372000 -0.798113000 0.000000000
PL18
Au7
Au -0.980569000 -3.444398000 0.000000000
Au 2.594890000 0.402045000 0.000000000
Au 1.856364000 2.967662000 0.000000000
Au 0.902423000 -1.599832000 0.000000000
Au -1.786241000 -0.949883000 0.000000000
Au -2.586867000 1.537206000 0.000000000
Au 0.000000000 1.087200000 0.000000000
Au8
Au 0.000000000 0.000000000 2.205389000
Au 0.000000000 1.601771000 0.000000000
Au 0.000000000 0.000000000 -2.205389000
Au 0.000000000 -1.601771000 0.000000000
Au 0.000000000 2.589658000 -2.439320000
Au 0.000000000 -2.589658000 2.439320000
Au 0.000000000 2.589658000 2.439320000
Au 0.000000000 -2.589658000 -2.439320000
Au9
Au 0.000000000 2.359571000 2.220445000
Au 0.000000000 0.000000000 3.572668000
Au 0.000000000 0.000000000 -1.936386000
Au 0.000000000 -2.359571000 2.220445000
Au 0.000000000 -2.320623000 -0.438623000
Au 0.000000000 2.320623000 -0.438623000
Au 0.000000000 2.389525000 -3.053326000
Au 0.000000000 -2.389525000 -3.053326000
Au 0.000000000 0.000000000 0.906726000
PL19
Au10-I
Au 1.340757000 -0.773598000 -1.707492000
Au -0.000423000 1.547929000 -1.707492000
Au -0.000327000 1.609893000 1.017521000
Au 1.394371000 -0.804663000 1.017521000
Au 0.000000000 3.838950000 -0.365324000
Au 3.324628000 -1.919475000 -0.365324000
Au -1.394045000 -0.805229000 1.017521000
Au -1.340334000 -0.774330000 -1.707492000
Au 0.000000000 0.000000000 3.165884000
Au -3.324628000 -1.919475000 -0.365324000
Au10-II
Au 0.000000000 2.363234000 0.000000000
Au 0.000000000 -2.363234000 0.000000000
Au 0.000000000 -2.348262000 2.673724000
Au 0.000000000 0.000000000 4.031616000
Au 0.000000000 2.348262000 2.673724000
Au 0.000000000 0.000000000 1.356887000
Au 0.000000000 0.000000000 -1.356887000
Au 0.000000000 2.348262000 -2.673724000
Au 0.000000000 -2.348262000 -2.673724000
Au 0.000000000 0.000000000 -4.031616000
Au10-III
Au -1.954761000 -0.074587000 -0.355862000
Au -0.874851000 -0.964462000 2.020873000
Au 0.874851000 0.964462000 2.020873000
PL20
Au -0.124094000 1.946659000 -0.353357000
Au -2.373350000 2.145814000 -1.685867000
Au 1.954761000 0.074587000 -0.355862000
Au 0.124094000 -1.946659000 -0.353357000
Au -2.373350000 -2.627030000 0.374213000
Au 2.373350000 2.627030000 0.374213000
Au 2.373350000 -2.145814000 -1.685867000
Au10-IV
Au 0.000000000 2.663183000 -1.428105000
Au 0.000000000 -2.663183000 -1.428105000
Au 0.000000000 -1.334131000 -3.761606000
Au 0.000000000 1.334131000 -3.761606000
Au 0.000000000 1.420791000 0.932610000
Au 0.000000000 0.000000000 -1.377101000
Au 0.000000000 -1.420791000 0.932610000
Au 0.000000000 -2.598492000 3.300964000
Au 0.000000000 0.000000000 3.289376000
Au 0.000000000 2.598492000 3.300964000
Au10-V
Au 3.299710000 -0.038579000 2.616659000
Au 0.980034000 -0.020104000 1.363580000
Au 3.413115000 0.000000000 0.000000000
Au -0.980034000 -1.363580000 -0.020104000
Au 3.299710000 0.038579000 -2.616659000
Au 0.980034000 0.020104000 -1.363580000
Au -0.980034000 1.363580000 0.020104000
Au -3.299710000 -2.616660000 -0.038579000
Au -3.299710000 2.616660000 0.038579000
Au -3.413115000 0.000000000 0.000000000
PL21
Au10-VI
Au 0.000000000 0.000000000 3.348236000
Au -2.204383000 0.000000000 1.642131000
Au -1.507222000 0.000000000 -0.966659000
Au 0.000000000 1.507222000 0.966659000
Au 0.000000000 -1.507222000 0.966659000
Au 1.507222000 0.000000000 -0.966659000
Au 2.204383000 0.000000000 1.642131000
Au 0.000000000 -2.204383000 -1.642131000
Au 0.000000000 2.204383000 -1.642131000
Au 0.000000000 0.000000000 -3.348236000
Au11
Au -1.400367000 -0.808502000 1.371603000
Au 0.000000000 1.617004000 1.371603000
Au 0.000000000 1.617004000 -1.371603000
Au -1.400367000 -0.808502000 -1.371603000
Au 0.000000000 3.898231000 0.000000000
Au -3.375967000 -1.949115000 0.000000000
Au 1.400367000 -0.808502000 -1.371603000
Au 1.400367000 -0.808502000 1.371603000
Au 0.000000000 0.000000000 3.588842000
Au 0.000000000 0.000000000 -3.588842000
Au 3.375967000 -1.949115000 0.000000000
Au12-I
Au 0.000000000 3.597680000 -1.802596000
Au 0.000000000 -3.597680000 -1.802596000
Au -1.408347000 1.319944000 -1.396498000
PL22
Au 1.408347000 1.319944000 -1.396498000
Au -1.408347000 -1.319944000 -1.396498000
Au 1.408347000 -1.319944000 -1.396498000
Au 0.000000000 2.570101000 0.652507000
Au 0.000000000 -2.570101000 0.652507000
Au -1.373541000 0.000000000 0.970787000
Au 1.373541000 0.000000000 0.970787000
Au 0.000000000 -1.385258000 2.972298000
Au 0.000000000 1.385258000 2.972298000
Au12-II
Au -1.339076000 3.847224000 0.000000000
Au 2.662256000 -3.083286000 0.000000000
Au -2.715659000 1.567886000 0.000000000
Au 0.000000000 -3.135773000 0.000000000
Au -2.662256000 -3.083286000 0.000000000
Au -4.001332000 -0.763938000 0.000000000
Au 0.000000000 1.531446000 0.000000000
Au -1.326271000 -0.765723000 0.000000000
Au 1.326271000 -0.765723000 0.000000000
Au 4.001332000 -0.763938000 0.000000000
Au 2.715659000 1.567886000 0.000000000
Au 1.339076000 3.847224000 0.000000000
Au12-III
Au 2.922571000 1.183529000 0.000000000
Au 4.548024000 -0.848038000 0.000000000
Au 1.206899000 3.196450000 0.000000000
Au 1.989915000 -1.461390000 0.000000000
Au -0.338058000 -1.675705000 1.346425000
Au -0.338058000 -1.675705000 -1.346425000
Au -2.176118000 -1.436512000 -3.200159000
Au -1.568537000 2.644103000 0.000000000
PL23
Au -2.176118000 0.409235000 -1.358752000
Au -2.176118000 -1.436512000 3.200159000
Au -2.176118000 0.409235000 1.358752000
Au 0.281716000 0.691310000 0.000000000
Au12-IV
Au -1.165290000 0.887018000 0.000000000
Au -0.739984000 2.154195000 2.349766000
Au 0.162654000 3.249631000 0.000000000
Au -0.739984000 2.154195000 -2.349766000
Au -1.557976000 -1.767801000 0.000000000
Au -0.416343000 -0.645016000 2.223652000
Au 0.218076000 -3.208444000 1.437696000
Au 0.218076000 -3.208444000 -1.437696000
Au -0.416343000 -0.645016000 -2.223652000
Au 1.538670000 1.121209000 1.341915000
Au 1.538670000 1.121209000 -1.341915000
Au 1.359775000 -1.212736000 0.000000000
Au13-I
Au 0.000000000 2.658102000 2.766889000
Au 0.000000000 -1.333909000 -3.444360000
Au -1.426797000 1.362083000 0.880676000
Au 1.426797000 1.362083000 0.880676000
Au -1.385186000 0.000000000 -1.434062000
Au 1.385186000 0.000000000 -1.434062000
Au 0.000000000 0.000000000 2.889397000
Au 0.000000000 -2.566295000 -1.094517000
Au -1.426797000 -1.362083000 0.880676000
Au 1.426797000 -1.362083000 0.880676000
Au 0.000000000 -2.658102000 2.766889000
Au 0.000000000 1.333909000 -3.444360000
Au 0.000000000 2.566295000 -1.094517000
PL24
Au13-II
Au -3.012570000 -2.451902000 0.000000000
Au 3.166718000 1.508252000 0.000000000
Au -0.890892000 -1.508365000 1.379901000
Au -0.890892000 -1.508365000 -1.379901000
Au 1.424583000 -0.095248000 1.395620000
Au 1.424583000 -0.095248000 -1.395620000
Au -2.812727000 0.195663000 0.000000000
Au 0.715776000 2.528018000 0.000000000
Au -0.890892000 1.164595000 1.718358000
Au -0.890892000 1.164595000 -1.718358000
Au -2.128623000 2.836817000 0.000000000
Au 3.547958000 -1.177988000 0.000000000
Au 1.237871000 -2.560823000 0.000000000
Au13-III
Au 0.000000000 3.603825000 1.529927000
Au 0.000000000 -3.603825000 1.529927000
Au 1.428474000 1.338445000 1.153260000
Au -1.428474000 1.338445000 1.153260000
Au 1.428474000 -1.338445000 1.153260000
Au -1.428474000 -1.338445000 1.153260000
Au 0.000000000 2.540508000 -0.903051000
Au 0.000000000 -2.540508000 -0.903051000
Au 1.377086000 0.000000000 -1.231731000
Au -1.377086000 0.000000000 -1.231731000
Au 0.000000000 -1.370514000 -3.239596000
Au 0.000000000 1.370514000 -3.239596000
Au 0.000000000 0.000000000 3.075865000
PL25
Au13-IV
Au 0.000000000 1.680227000 0.253849000
Au 1.838299000 2.032353000 2.195758000
Au 0.621616000 2.137300000 -2.400241000
Au 2.224672000 -0.309977000 0.875718000
Au 2.581236000 2.032075000 -0.505710000
Au 0.000000000 0.000000000 2.531906000
Au 0.000000000 -1.680227000 0.253849000
Au -1.371930000 0.345321000 -1.685327000
Au 1.371930000 -0.345321000 -1.685327000
Au -2.581236000 -2.032075000 -0.505710000
Au -2.224672000 0.309977000 0.875718000
Au -0.621616000 -2.137300000 -2.400241000
Au -1.838299000 -2.032353000 2.195758000
Au13-V
Au 0.000000000 3.610998000 -2.127437000
Au 0.000000000 -3.610998000 -2.127437000
Au -1.401295000 1.307906000 -1.858095000
Au 1.401295000 1.307906000 -1.858095000
Au -1.401295000 -1.307906000 -1.858095000
Au 1.401295000 -1.307906000 -1.858095000
Au 0.000000000 2.508313000 0.274364000
Au 0.000000000 -2.508313000 0.274364000
Au -1.372177000 0.000000000 0.521374000
Au 1.372177000 0.000000000 0.521374000
Au 0.000000000 0.000000000 4.870582000
Au 0.000000000 -1.350112000 2.612598000
Au 0.000000000 1.350112000 2.612598000
PL26
Au13-VI
Au 0.000011000 0.167942000 -0.928708000
Au 2.762354000 0.044926000 -0.759806000
Au 1.363684000 -1.944255000 -2.020261000
Au 3.825914000 2.392110000 -0.298319000
Au 1.338462000 2.158402000 0.468217000
Au -2.762330000 0.044943000 -0.759837000
Au -1.338444000 2.158432000 0.468178000
Au -1.363647000 -1.944259000 -2.020252000
Au -3.825898000 2.392124000 -0.298355000
Au 1.406221000 -1.784135000 0.669840000
Au -0.000035000 0.300534000 1.900899000
Au -1.406272000 -1.784139000 0.669846000
Au -0.000019000 -2.202625000 2.908557000
Au13-VII
Au 4.402811000 -0.010296000 0.000000000
Au -3.346755000 -1.941657000 0.000000000
Au 2.612532000 1.929093000 0.000000000
Au -2.666714000 0.634770000 0.000000000
Au -1.782427000 3.250108000 0.000000000
Au 0.769670000 3.862078000 0.000000000
Au 1.817176000 -0.674805000 0.000000000
Au 0.000000000 1.265623000 0.000000000
Au -0.763944000 -1.272284000 0.000000000
Au -1.486564000 -3.849812000 0.000000000
Au 1.091543000 -3.280042000 0.000000000
Au 3.668480000 -2.593268000 0.000000000
Au -4.315808000 2.680494000 0.000000000
PL27
Au13-VIII
Au 0.000000000 3.993803000 -1.226693000
Au 0.000000000 -3.993803000 -1.226693000
Au 0.000000000 2.704097000 1.103664000
Au 0.000000000 -2.704097000 1.103664000
Au 0.000000000 -1.383177000 3.368096000
Au 0.000000000 1.383177000 3.368096000
Au 0.000000000 0.000000000 5.596918000
Au 0.000000000 1.324478000 -1.228925000
Au 0.000000000 0.000000000 1.070933000
Au 0.000000000 -1.324478000 -1.228925000
Au 0.000000000 -2.642487000 -3.546865000
Au 0.000000000 0.000000000 -3.606407000
Au 0.000000000 2.642487000 -3.546865000
Au14
Au 0.000000000000 3.710105000000 -0.169864000000
Au 0.000000000000 -3.710105000000 -0.169864000000
Au -1.401770000000 1.372029000000 -0.650948000000
Au 1.401770000000 1.372029000000 -0.650948000000
Au -1.401770000000 -1.372029000000 -0.650948000000
Au 1.401770000000 -1.372029000000 -0.650948000000
Au 0.000000000000 2.169613000000 2.000672000000
Au 0.000000000000 -2.169613000000 2.000672000000
Au -1.614897000000 0.000000000000 1.626738000000
Au 1.614897000000 0.000000000000 1.626738000000
Au 0.000000000000 0.000000000000 3.815226000000
Au 0.000000000000 2.680212000000 -2.707816000000
Au 0.000000000000 -2.680212000000 -2.707816000000
Au 0.000000000000 0.000000000000 -2.710896000000
PL28
Au15
Au -0.929778000000 -1.518994000000 1.354937000000
Au -0.111259000000 0.846940000000 2.784234000000
Au -2.698646000000 0.612878000000 1.321133000000
Au -0.929778000000 -1.518994000000 -1.354937000000
Au -2.698646000000 0.612878000000 -1.321133000000
Au 1.611838000000 2.491121000000 1.373488000000
Au -0.302461000000 1.015963000000 0.000000000000
Au -0.111259000000 0.846940000000 -2.784234000000
Au 1.611838000000 2.491121000000 -1.373488000000
Au 1.955055000000 -0.201711000000 1.398706000000
Au 1.955055000000 -0.201711000000 -1.398706000000
Au 1.175478000000 -2.490485000000 0.000000000000
Au -2.147118000000 -0.668938000000 -3.645211000000
Au 3.766798000000 -1.648070000000 0.000000000000
Au -2.147118000000 -0.668938000000 3.645211000000
Au16
Au 1.934783000000 -0.050757000000 -1.934783000000
Au -0.050757000000 1.934783000000 -1.934783000000
Au 1.934783000000 1.934783000000 0.050757000000
Au 1.934783000000 -1.934783000000 -0.050757000000
Au 1.934783000000 0.050757000000 1.934783000000
Au -1.934783000000 1.934783000000 -0.050757000000
Au 0.050757000000 1.934783000000 1.934783000000
Au -0.050757000000 -1.934783000000 1.934783000000
Au -1.934783000000 -0.050757000000 1.934783000000
Au -1.934783000000 0.050757000000 -1.934783000000
Au -1.934783000000 -1.934783000000 0.050757000000
PL29
Au 0.050757000000 -1.934783000000 -1.934783000000
Au -2.519969000000 2.519969000000 2.519969000000
Au 2.519969000000 -2.519969000000 2.519969000000
Au -2.519969000000 -2.519969000000 -2.519969000000
Au 2.519969000000 2.519969000000 -2.519969000000
Au17-I
Au 0.000000000 2.945366000 0.005946000
Au -2.190363000 -1.416743000 -0.727884000
Au 3.613550000 0.000000000 1.193858000
Au 1.362349000 1.447830000 1.911960000
Au 2.190363000 1.416743000 -0.727884000
Au -1.362349000 -1.447830000 1.911960000
Au -1.362349000 1.447830000 1.911960000
Au -3.613550000 0.000000000 1.193858000
Au 0.000000000 1.484610000 -2.369677000
Au -2.190363000 1.416743000 -0.727884000
Au 0.000000000 0.000000000 3.842980000
Au 0.000000000 -1.484610000 -2.369677000
Au 0.000000000 -2.945366000 0.005946000
Au 2.190363000 -1.416743000 -0.727884000
Au -2.208149000 0.000000000 -3.119768000
Au 2.208149000 0.000000000 -3.119768000
Au 1.362349000 -1.447830000 1.911960000
Au17-II
Au 1.377657000 1.922706000 1.425639000
Au 0.000040000 -2.417089000 -2.261997000
Au -2.042883000 -0.772138000 -1.418461000
Au -1.377702000 1.922665000 -1.425621000
Au 2.042896000 -0.772073000 -1.418480000
PL30
Au 1.377657000 1.922706000 -1.425639000
Au -0.000038000 3.862791000 0.000000000
Au -1.453776000 -3.068487000 0.000000000
Au 2.042896000 -0.772073000 1.418480000
Au 3.573572000 1.044743000 0.000000000
Au -1.377702000 1.922665000 1.425621000
Au -0.000013000 0.208301000 3.098493000
Au -3.573612000 1.044639000 0.000000000
Au -0.000013000 0.208301000 -3.098493000
Au 1.453862000 -3.068425000 0.000000000
Au 0.000040000 -2.417089000 2.261997000
Au -2.042883000 -0.772138000 1.418461000
Au18-I
Au 0.011715000 0.257422000 3.044780000
Au 1.707340000 -1.603682000 -1.867955000
Au -2.823823000 2.443032000 0.000000000
Au -0.486764000 2.326446000 1.396872000
Au -2.316379000 0.230243000 1.510023000
Au 2.035892000 1.118465000 -1.428352000
Au 2.035892000 1.118465000 1.428352000
Au 3.457144000 -0.731667000 0.000000000
Au -0.970533000 -2.118896000 2.202848000
Au 1.707340000 -1.603682000 1.867955000
Au 1.596445000 3.401685000 0.000000000
Au -0.970533000 -2.118896000 -2.202848000
Au 0.011715000 0.257422000 -3.044780000
Au -2.316379000 0.230243000 -1.510023000
Au 0.330489000 -3.123258000 0.000000000
Au -2.510083000 -2.055612000 0.000000000
Au -0.486764000 2.326446000 -1.396872000
Au -0.012711000 -0.354176000 0.000000000
PL31
Au18-II
Au -1.972593000 1.384024000 0.289269000
Au 1.393290000 -2.380523000 -2.205929000
Au 1.972593000 -1.384024000 0.289269000
Au 0.000000000 -1.731438000 2.197396000
Au -1.393290000 -2.380523000 -2.205929000
Au -1.972593000 -1.384024000 0.289269000
Au -2.157789000 0.000000000 2.615069000
Au 2.731666000 0.000000000 -1.981623000
Au -1.393290000 2.380523000 -2.205929000
Au -2.731666000 0.000000000 -1.981623000
Au 0.000000000 1.731438000 2.197396000
Au 0.000000000 3.275468000 0.003706000
Au 2.157789000 0.000000000 2.615069000
Au 0.000000000 -3.275468000 0.003706000
Au 0.000000000 0.000000000 -2.329379000
Au 1.393290000 2.380523000 -2.205929000
Au 1.972593000 1.384024000 0.289269000
Au 0.000000000 0.000000000 4.326925000
Au19
Au -2.821782000 1.629156000 -0.915777000
Au -1.345661000 2.489567000 1.491942000
Au 1.345661000 2.489567000 1.491942000
Au 2.821782000 1.629156000 -0.915777000
Au 1.420483000 0.820116000 -3.116596000
Au -1.420483000 0.820116000 -3.116596000
Au 0.000000000 1.838831000 -0.905302000
Au -2.828859000 -0.079407000 1.491942000
Au -1.592474000 -0.919416000 -0.905302000
Au 0.000000000 -1.640232000 -3.116596000
PL32
Au 0.000000000 0.000000000 1.604335000
Au 2.828859000 -0.079407000 1.491942000
Au 1.592474000 -0.919416000 -0.905302000
Au 0.000000000 -3.258313000 -0.915777000
Au -1.483198000 -2.410160000 1.491942000
Au 1.483198000 -2.410160000 1.491942000
Au -4.064304000 2.346527000 1.419012000
Au 4.064304000 2.346527000 1.419012000
Au 0.000000000 -4.693054000 1.419012000
Au20
Au 0.951901000 0.951901000 3.045679000
Au 0.951901000 3.045679000 0.951901000
Au -0.951901000 3.045679000 -0.951901000
Au -3.045679000 0.951901000 -0.951901000
Au -3.045679000 -0.951901000 0.951901000
Au -0.951901000 -0.951901000 3.045679000
Au -1.101169000 1.101169000 1.101169000
Au 3.045679000 0.951901000 0.951901000
Au 1.101169000 -1.101169000 1.101169000
Au -0.951901000 -3.045679000 0.951901000
Au 1.101169000 1.101169000 -1.101169000
Au -0.951901000 0.951901000 -3.045679000
Au -1.101169000 -1.101169000 -1.101169000
Au 0.951901000 -3.045679000 -0.951901000
Au 3.045679000 -0.951901000 -0.951901000
Au 0.951901000 -0.951901000 -3.045679000
Au 2.877539000 2.877539000 2.877539000
Au -2.877539000 2.877539000 -2.877539000
Au -2.877539000 -2.877539000 2.877539000
Au 2.877539000 -2.877539000 -2.877539000
Các file đính kèm theo tài liệu này:
luan_an_computational_studies_of_s_containing_drugs_binding.pdf- QĐCT_Nguyễn Thanh Sĩ.pdf
- Tóm tắt Luận án - Tiếng Anh - Nguyễn Thanh Sĩ.pdf
- Tóm tắt Luận án - Tiếng Việt - Nguyễn Thanh Sĩ.pdf
Trang thông tin luận án - Tiếng Anh - Nguyễn Thanh Sĩ.docx- Trang thông tin luận án - Tiếng Việt - Nguyễn Thanh Sĩ.docx
